diff --git a/N+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt b/N+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..865c839 --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1753 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra322 + Sun 17 Mar 2024 10:28:11 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 0.95 seconds. +--executable xjoda finished with status 0 in 1.03 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 6 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 19 11 + 129200.000000000 2.500000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19350.0000000000 1.970000000000000E-004 -4.300000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4404.00000000000 1.032000000000000E-003 -2.270000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1248.00000000000 4.325000000000000E-003 -9.580000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 408.000000000000 1.538000000000000E-002 -3.416000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 148.200000000000 4.686700000000000E-002 -1.066700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 58.5000000000000 0.120116000000000 -2.827900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 24.5900000000000 0.245695000000000 -6.401999999999999E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 10.8100000000000 0.361379000000000 -0.113932000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.88200000000000 0.287283000000000 -0.146995000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.19500000000000 7.017100000000000E-002 -7.251000000000000E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.871500000000000 1.831000000000000E-003 0.366183000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.350400000000000 8.350000000000000E-004 0.547908000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.139700000000000 -6.000000000000000E-006 0.216645000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 12.2750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 27.8270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 63.0850000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 143.013000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.180000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 13 10 + 147.000000000000 8.920000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.7600000000000 7.082000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 11.0000000000000 3.281600000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.99500000000000 0.108209000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.58700000000000 0.248094000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.653300000000000 0.374513000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.268600000000000 0.348414000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.106700000000000 0.128340000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 10.7600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 27.1800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 68.6560000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 173.425000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 4.64700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.81300000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.707000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.276000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.0530000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 39.0810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 108.685000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 9.710000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 2.94200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.20400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.493000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.3570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.6900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.192000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.51100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.942000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 41.1200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.436000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.76800000000000 1.00000000000000 0.000000000000000E+000 + 0.788000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.08/ 0.08 SECONDS. + @TWOEL-I, 354701 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3162072 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1814712 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7384599 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12716084. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 34.58/ 34.59 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 34.68/ 34.72 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 34.76 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.667758489924175 0.1074926886D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.795026044422009 0.1054871248D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852313310572029 0.1348217052D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887151513985110 0.3676364921D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.887957980622978 0.6417680904D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.887988969944416 0.8359880180D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.887990976353336 0.2266693081D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.887991205238215 0.5070588914D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.887991206704285 0.2873490426D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.887991206723420 0.4856480990D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.887991206723783 0.5417368680D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.887991206724060 0.1704244501D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.887991206724067 0.1720557240D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.887991206724060 0.2522581727D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -53.887991206723832 0.2174334302D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -53.887991206723875 0.1176581055D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -53.887991206723953 0.1358619883D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.887991206723889 0.4495537471D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3207634201 -444.1105508055 Ag Ag (1) + 2 2 -1.6128489339 -43.8878507072 Ag Ag (1) + 3 40 -1.1101361597 -30.2083406676 u B2u (2) + 4 68 -1.1101361597 -30.2083406676 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 112 -0.4673105705 -12.7161670998 Au B1u (5) + 6 3 -0.1326558387 -3.6097488859 Ag Ag (1) + 7 41 -0.0907269663 -2.4688062640 u B2u (2) + 8 69 -0.0907269663 -2.4688062640 u B3u (3) + 9 113 -0.0847300785 -2.3056226528 Au B1u (5) + 10 4 0.0542657890 1.4766471886 Ag Ag (1) + 11 140 0.0550598121 1.4982536571 g B3g (6) + 12 156 0.0550598121 1.4982536571 g B2g (7) + 13 5 0.0577403597 1.5711950651 g Ag (1) + 14 96 0.0577403597 1.5711950651 g B1g (4) + 15 42 0.1317420237 3.5848827178 u B2u (2) + 16 70 0.1317420237 3.5848827178 u B3u (3) + 17 114 0.1532569919 4.1703347665 Au B1u (5) + 18 6 0.2513357950 6.8391946789 Ag Ag (1) + 19 115 0.4924171854 13.3993528247 Au B1u (5) + 20 71 0.4935498190 13.4301733518 u B3u (3) + 21 43 0.4935498190 13.4301733518 u B2u (2) + 22 116 0.4969793537 13.5234957356 u B1u (5) + 23 172 0.4969793537 13.5234957356 u Au (8) + 24 44 0.5027867872 13.6815240354 u B2u (2) + 25 72 0.5027867872 13.6815240354 u B3u (3) + 26 7 0.5811306967 15.8133701943 g Ag (1) + 27 97 0.5811306967 15.8133701943 g B1g (4) + 28 141 0.5867347070 15.9658630670 g B3g (6) + 29 157 0.5867347070 15.9658630670 g B2g (7) + 30 8 0.5888842485 16.0243550653 Ag Ag (1) + 31 45 0.9171301449 24.9563800011 u B2u (2) + 32 73 0.9171301449 24.9563800011 u B3u (3) + 33 117 0.9547150034 25.9791159942 Au B1u (5) + 34 9 1.7147476684 46.6606562382 Ag Ag (1) + 35 10 1.7791384003 48.4128171323 Ag Ag (1) + 36 142 1.7805152980 48.4502844223 g B3g (6) + 37 158 1.7805152980 48.4502844223 g B2g (7) + 38 98 1.7846589003 48.5630375756 g B1g (4) + 39 11 1.7846589003 48.5630375756 g Ag (1) + 40 143 1.7915944895 48.7517645515 g B3g (6) + 41 159 1.7915944895 48.7517645515 g B2g (7) + 42 12 1.8013374760 49.0168846927 g Ag (1) + 43 99 1.8013374760 49.0168846927 g B1g (4) + 44 118 1.8836600414 51.2569955825 Au B1u (5) + 45 46 1.8859314120 51.3188027187 u B2u (2) + 46 74 1.8859314120 51.3188027187 u B3u (3) + 47 119 1.8927792607 51.5051421549 u B1u (5) + 48 173 1.8927792607 51.5051421549 u Au (8) + 49 47 1.9042823548 51.8181572581 u B2u (2) + 50 75 1.9042823548 51.8181572581 u B3u (3) + 51 100 2.0093306255 54.6766660268 g B1g (4) + 52 13 2.0093306255 54.6766660268 g Ag (1) + 53 160 2.0203053665 54.9753039129 g B2g (7) + 54 144 2.0203053665 54.9753039129 g B3g (6) + 55 14 2.0245855646 55.0917740249 Ag Ag (1) + 56 48 3.2370048416 88.0833798122 u B2u (2) + 57 76 3.2370048416 88.0833798122 u B3u (3) + 58 120 3.2541007577 88.5485833403 Au B1u (5) + 59 121 4.2818740861 116.5157174276 Au B1u (5) + 60 49 4.2833870484 116.5568872233 u B2u (2) + 61 77 4.2833870484 116.5568872233 u B3u (3) + 62 174 4.2879307820 116.6805285009 u Au (8) + 63 122 4.2879307820 116.6805285009 u B1u (5) + 64 50 4.2955198791 116.8870383313 u B2u (2) + 65 78 4.2955198791 116.8870383313 u B3u (3) + 66 123 4.3061788342 117.1770832464 B1u (5) + 67 175 4.3061788342 117.1770832464 Au (8) + 68 51 4.3199423092 117.5516064411 u B2u (2) + 69 79 4.3199423092 117.5516064411 u B3u (3) + 70 15 5.1489094806 140.1089499676 Ag Ag (1) + 71 145 5.1516522089 140.1835834002 g B3g (6) + 72 161 5.1516522089 140.1835834002 g B2g (7) + 73 16 5.1598862673 140.4076435211 g Ag (1) + 74 101 5.1598862673 140.4076435211 g B1g (4) + 75 146 5.1736240033 140.7814663219 g B3g (6) + 76 162 5.1736240033 140.7814663219 g B2g (7) + 77 17 5.1928690560 141.3051508277 g Ag (1) + 78 102 5.1928690560 141.3051508277 g B1g (4) + 79 124 5.2539762358 142.9679617269 Au B1u (5) + 80 52 5.2578263516 143.0727287051 u B2u (2) + 81 80 5.2578263516 143.0727287051 u B3u (3) + 82 125 5.2693960536 143.3875562997 u B1u (5) + 83 176 5.2693960536 143.3875562997 u Au (8) + 84 81 5.2887500409 143.9142050691 u B3u (3) + 85 53 5.2887500409 143.9142050691 u B2u (2) + 86 18 5.8864749020 160.1791254326 Ag Ag (1) + 87 147 5.8886587432 160.2385507724 g B3g (6) + 88 163 5.8886587432 160.2385507724 g B2g (7) + 89 103 5.8954248484 160.4226658551 g B1g (4) + 90 19 5.8954248484 160.4226658551 g Ag (1) + 91 20 6.6557131239 181.1111616135 Ag Ag (1) + 92 126 9.6981491726 263.9000554047 Au B1u (5) + 93 82 9.7177552925 264.4335650516 u B3u (3) + 94 54 9.7177552925 264.4335650516 u B2u (2) + 95 127 11.8058111505 321.2524535635 Au B1u (5) + 96 55 11.8085443662 321.3268281445 u B2u (2) + 97 83 11.8085443662 321.3268281445 u B3u (3) + 98 128 11.8167499408 321.5501131811 u B1u (5) + 99 177 11.8167499408 321.5501131812 u Au (8) + 100 56 11.8304457052 321.9227938775 u B2u (2) + 101 84 11.8304457052 321.9227938775 u B3u (3) + 102 129 11.8496615392 322.4456833041 B1u (5) + 103 178 11.8496615392 322.4456833041 Au (8) + 104 57 11.8744396118 323.1199289365 u B2u (2) + 105 85 11.8744396118 323.1199289365 u B3u (3) + 106 130 13.8443480714 376.7238632949 Au B1u (5) + 107 86 13.8500952262 376.8802513271 u B3u (3) + 108 58 13.8500952262 376.8802513271 u B2u (2) + 109 131 13.8673596904 377.3500412808 u B1u (5) + 110 179 13.8673596904 377.3500412808 u Au (8) + 111 87 13.8962143433 378.1352163037 u B3u (3) + 112 59 13.8962143433 378.1352163037 u B2u (2) + 113 21 14.0091940400 381.2095501463 Ag Ag (1) + 114 164 14.0133610502 381.3229402598 g B2g (7) + 115 148 14.0133610502 381.3229402598 g B3g (6) + 116 22 14.0258706435 381.6633435991 g Ag (1) + 117 104 14.0258706435 381.6633435991 g B1g (4) + 118 165 14.0467478979 382.2314425739 g B2g (7) + 119 149 14.0467478979 382.2314425739 g B3g (6) + 120 23 14.0760326991 383.0283225259 g Ag (1) + 121 105 14.0760326991 383.0283225259 g B1g (4) + 122 24 16.4929052194 448.7947673048 Ag Ag (1) + 123 150 16.5019818576 449.0417551876 g B3g (6) + 124 166 16.5019818576 449.0417551876 g B2g (7) + 125 25 16.5293823828 449.7873613835 g Ag (1) + 126 106 16.5293823828 449.7873613835 g B1g (4) + 127 26 21.5779757230 587.1665703933 Ag Ag (1) + 128 132 28.5050136061 775.6608540589 Au B1u (5) + 129 88 28.5433148234 776.7030831676 u B3u (3) + 130 60 28.5433148234 776.7030831676 u B2u (2) + 131 27 49.4624681298 1345.9421841901 Ag Ag (1) + 132 151 49.4727524075 1346.2220336139 g B3g (6) + 133 167 49.4727524075 1346.2220336139 g B2g (7) + 134 28 49.5035784951 1347.0608541008 g Ag (1) + 135 107 49.5035784951 1347.0608541008 g B1g (4) + 136 133 57.8029255782 1572.8975695505 Au B1u (5) + 137 89 57.8082042335 1573.0412090622 u B3u (3) + 138 61 57.8082042335 1573.0412090622 u B2u (2) + 139 180 57.8240415376 1573.4721640179 u Au (8) + 140 134 57.8240415376 1573.4721640180 u B1u (5) + 141 62 57.8504414933 1574.1905433323 u B2u (2) + 142 90 57.8504414933 1574.1905433323 u B3u (3) + 143 29 62.9293662745 1712.3951128138 Ag Ag (1) + 144 135 81.7883188643 2225.5733022576 Au B1u (5) + 145 63 81.8231661064 2226.5215439223 u B2u (2) + 146 91 81.8231661064 2226.5215439223 u B3u (3) + 147 30 149.6719037119 4072.7795561116 Ag Ag (1) + 148 152 149.6791193418 4072.9759033841 g B3g (6) + 149 168 149.6791193418 4072.9759033841 g B2g (7) + 150 108 149.7007310694 4073.5639883886 g B1g (4) + 151 31 149.7007310694 4073.5639883886 g Ag (1) + 152 32 169.5038817757 4612.4351147862 Ag Ag (1) + 153 33 208.3262471025 5668.8453821881 Ag Ag (1) + 154 153 208.3284735595 5668.9059671652 g B3g (6) + 155 169 208.3284735595 5668.9059671652 g B2g (7) + 156 34 208.3351531632 5669.0877284217 g Ag (1) + 157 109 208.3351531632 5669.0877284217 g B1g (4) + 158 154 208.3462866109 5669.3906849355 g B3g (6) + 159 170 208.3462866109 5669.3906849355 g B2g (7) + 160 110 208.3618750653 5669.8148683442 g B1g (4) + 161 35 208.3618750653 5669.8148683442 g Ag (1) + 162 136 228.8050196917 6226.1011146762 Au B1u (5) + 163 64 228.8273073281 6226.7075920952 u B2u (2) + 164 92 228.8273073281 6226.7075920952 u B3u (3) + 165 137 235.5273151379 6409.0240733896 Au B1u (5) + 166 65 235.5301853455 6409.1021757100 u B2u (2) + 167 93 235.5301853455 6409.1021757101 u B3u (3) + 168 138 235.5387992468 6409.3365718796 u B1u (5) + 169 181 235.5387992468 6409.3365718796 u Au (8) + 170 94 235.5531669474 6409.7275368909 u B3u (3) + 171 66 235.5531669474 6409.7275368909 u B2u (2) + 172 36 447.3316736780 12172.5136794148 Ag Ag (1) + 173 37 456.0074717135 12408.5941460600 Ag Ag (1) + 174 155 456.0110157707 12408.6905847609 g B3g (6) + 175 171 456.0110157707 12408.6905847609 g B2g (7) + 176 38 456.0216774174 12408.9807029173 g Ag (1) + 177 111 456.0216774175 12408.9807029174 g B1g (4) + 178 139 643.0595730537 17498.5405914032 Au B1u (5) + 179 67 643.0703028354 17498.8325636092 u B2u (2) + 180 95 643.0703028354 17498.8325636093 u B3u (3) + 181 39 1567.6995774044 42659.2742567693 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2485879963 -442.1465576771 Ag Ag (1) + 2 2 -1.3120148236 -35.7017383928 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 112 -0.3983391766 -10.8393600587 Au B1u (5) + 4 68 -0.3317083944 -9.0262442962 u B3u (3) + 5 40 -0.3317083944 -9.0262442962 u B2u (2) + 6 3 -0.1238575699 -3.3703358226 Ag Ag (1) + 7 113 -0.0809121553 -2.2017316786 Au B1u (5) + 8 41 -0.0730576247 -1.9879990353 u B2u (2) + 9 69 -0.0730576247 -1.9879990353 u B3u (3) + 10 4 0.0582804337 1.5858912261 Ag Ag (1) + 11 156 0.0605685391 1.6481537396 g B2g (7) + 12 140 0.0605685391 1.6481537396 g B3g (6) + 13 96 0.0673712180 1.8332640428 g B1g (4) + 14 5 0.0673712180 1.8332640428 g Ag (1) + 15 114 0.1643326070 4.4717175744 Au B1u (5) + 16 70 0.1850281626 5.0348722712 u B3u (3) + 17 42 0.1850281626 5.0348722712 u B2u (2) + 18 6 0.2781214139 7.5680684261 Ag Ag (1) + 19 115 0.4952978751 13.4777403779 Au B1u (5) + 20 71 0.4967579663 13.5174714776 u B3u (3) + 21 43 0.4967579663 13.5174714776 u B2u (2) + 22 116 0.5011588511 13.6372256417 u B1u (5) + 23 172 0.5011588511 13.6372256417 u Au (8) + 24 44 0.5086054310 13.8398573833 u B2u (2) + 25 72 0.5086054310 13.8398573833 u B3u (3) + 26 7 0.6164154845 16.7735180834 Ag Ag (1) + 27 157 0.6242871399 16.9877167150 g B2g (7) + 28 141 0.6242871399 16.9877167150 g B3g (6) + 29 97 0.6475231002 17.6199993410 g B1g (4) + 30 8 0.6475231002 17.6199993410 g Ag (1) + 31 117 0.9770978437 26.5881840451 Au B1u (5) + 32 73 1.0197984409 27.7501263673 u B3u (3) + 33 45 1.0197984409 27.7501263673 u B2u (2) + 34 9 1.7759365124 48.3256893341 Ag Ag (1) + 35 10 1.7851573788 48.5766018645 Ag Ag (1) + 36 158 1.7868661167 48.6230989853 g B2g (7) + 37 142 1.7868661167 48.6230989853 g B3g (6) + 38 98 1.7920157004 48.7632262833 g B1g (4) + 39 11 1.7920157004 48.7632262833 g Ag (1) + 40 143 1.8006607889 48.9984711005 g B3g (6) + 41 159 1.8006607889 48.9984711005 g B2g (7) + 42 12 1.8129047622 49.3316465519 g Ag (1) + 43 99 1.8129047622 49.3316465519 g B1g (4) + 44 118 1.9035433198 51.7980470948 Au B1u (5) + 45 46 1.9080952605 51.9219116974 u B2u (2) + 46 74 1.9080952605 51.9219116974 u B3u (3) + 47 119 1.9218163302 52.2952809850 u B1u (5) + 48 173 1.9218163302 52.2952809850 u Au (8) + 49 47 1.9449977950 52.9260807114 u B2u (2) + 50 75 1.9449977950 52.9260807114 u B3u (3) + 51 13 2.0822589242 56.6611459257 Ag Ag (1) + 52 144 2.0975692920 57.0777622140 g B3g (6) + 53 160 2.0975692920 57.0777622140 g B2g (7) + 54 100 2.1436006885 58.3303401919 g B1g (4) + 55 14 2.1436006885 58.3303401919 g Ag (1) + 56 120 3.2839333449 89.3603693083 Au B1u (5) + 57 76 3.3502047300 91.1637053767 u B3u (3) + 58 48 3.3502047300 91.1637053767 u B2u (2) + 59 121 4.2910389896 116.7651071317 Au B1u (5) + 60 49 4.2928902689 116.8154830021 u B2u (2) + 61 77 4.2928902689 116.8154830021 u B3u (3) + 62 174 4.2984516225 116.9668151267 u Au (8) + 63 122 4.2984516225 116.9668151267 u B1u (5) + 64 78 4.3077458692 117.2197244362 u B3u (3) + 65 50 4.3077458692 117.2197244362 u B2u (2) + 66 123 4.3208119551 117.5752707086 B1u (5) + 67 175 4.3208119551 117.5752707086 Au (8) + 68 79 4.3377064031 118.0349920118 u B3u (3) + 69 51 4.3377064031 118.0349920118 u B2u (2) + 70 15 5.1709108200 140.7076368513 Ag Ag (1) + 71 145 5.1749160798 140.8166255094 g B3g (6) + 72 161 5.1749160798 140.8166255094 g B2g (7) + 73 16 5.1869635542 141.1444539542 g Ag (1) + 74 101 5.1869635542 141.1444539542 g B1g (4) + 75 146 5.2071587897 141.6939942512 g B3g (6) + 76 162 5.2071587897 141.6939942512 g B2g (7) + 77 17 5.2357088259 142.4708802332 g Ag (1) + 78 102 5.2357088259 142.4708802332 g B1g (4) + 79 124 5.2953044568 144.0925597927 Au B1u (5) + 80 80 5.3038343951 144.3246712164 u B3u (3) + 81 52 5.3038343951 144.3246712164 u B2u (2) + 82 125 5.3295508548 145.0244516601 u B1u (5) + 83 176 5.3295508548 145.0244516601 u Au (8) + 84 81 5.3729229252 146.2046656949 u B3u (3) + 85 53 5.3729229252 146.2046656949 u B2u (2) + 86 18 5.9469623725 161.8250731823 Ag Ag (1) + 87 147 5.9674447222 162.3824262528 g B3g (6) + 88 163 5.9674447222 162.3824262528 g B2g (7) + 89 103 6.0296916408 164.0762510214 g B1g (4) + 90 19 6.0296916408 164.0762510214 g Ag (1) + 91 20 6.7221243110 182.9183018891 Ag Ag (1) + 92 126 9.7257129120 264.6501028855 Au B1u (5) + 93 54 9.8042042797 266.7859615856 u B2u (2) + 94 82 9.8042042797 266.7859615856 u B3u (3) + 95 127 11.8285420991 321.8709941217 Au B1u (5) + 96 83 11.8321254799 321.9685028705 u B3u (3) + 97 55 11.8321254799 321.9685028705 u B2u (2) + 98 128 11.8428868138 322.2613336541 u B1u (5) + 99 177 11.8428868138 322.2613336541 u Au (8) + 100 56 11.8608600030 322.7504089967 u B2u (2) + 101 84 11.8608600030 322.7504089967 u B3u (3) + 102 129 11.8861026580 323.4372965591 B1u (5) + 103 178 11.8861026580 323.4372965591 Au (8) + 104 57 11.9186978481 324.3242567724 u B2u (2) + 105 85 11.9186978481 324.3242567724 u B3u (3) + 106 130 13.8882400642 377.9182251387 Au B1u (5) + 107 86 13.8989000952 378.2082993301 u B3u (3) + 108 58 13.8989000952 378.2082993301 u B2u (2) + 109 131 13.9309775824 379.0811721303 u B1u (5) + 110 179 13.9309775824 379.0811721303 u Au (8) + 111 87 13.9847948403 380.5456141701 u B3u (3) + 112 59 13.9847948403 380.5456141701 u B2u (2) + 113 21 14.0440889633 382.1590892851 Ag Ag (1) + 114 164 14.0503334630 382.3290107588 g B2g (7) + 115 148 14.0503334630 382.3290107588 g B3g (6) + 116 104 14.0690991787 382.8396518443 g B1g (4) + 117 22 14.0690991787 382.8396518443 g Ag (1) + 118 149 14.1004854582 383.6937159284 g B3g (6) + 119 165 14.1004854582 383.6937159284 g B2g (7) + 120 23 14.1446673532 384.8959664140 g Ag (1) + 121 105 14.1446673532 384.8959664140 g B1g (4) + 122 24 16.5345611359 449.9282824198 Ag Ag (1) + 123 150 16.5554561853 450.4968656198 g B3g (6) + 124 166 16.5554561853 450.4968656198 g B2g (7) + 125 106 16.6186014051 452.2151344061 g B1g (4) + 126 25 16.6186014051 452.2151344061 g Ag (1) + 127 26 21.6203147621 588.3186742203 Ag Ag (1) + 128 132 28.5224505189 776.1353365774 Au B1u (5) + 129 60 28.5914835143 778.0138198826 u B2u (2) + 130 88 28.5914835143 778.0138198827 u B3u (3) + 131 27 49.4822109711 1346.4794142150 Ag Ag (1) + 132 151 49.4978767644 1346.9057021219 g B3g (6) + 133 167 49.4978767644 1346.9057021219 g B2g (7) + 134 28 49.5448279817 1348.1833096964 g Ag (1) + 135 107 49.5448279817 1348.1833096964 g B1g (4) + 136 133 57.8246588137 1573.4889609527 Au B1u (5) + 137 89 57.8324106333 1573.6998986893 u B3u (3) + 138 61 57.8324106333 1573.6998986893 u B2u (2) + 139 180 57.8556717071 1574.3328646858 u Au (8) + 140 134 57.8556717071 1574.3328646859 u B1u (5) + 141 62 57.8944593480 1575.3883300548 u B2u (2) + 142 90 57.8944593480 1575.3883300548 u B3u (3) + 143 29 62.9489379018 1712.9276838695 Ag Ag (1) + 144 135 81.7963425272 2225.7916372267 Au B1u (5) + 145 63 81.8434524690 2227.0735639149 u B2u (2) + 146 91 81.8434524690 2227.0735639149 u B3u (3) + 147 30 149.6786830294 4072.9640307205 Ag Ag (1) + 148 152 149.6876501841 4073.2080394045 g B3g (6) + 149 168 149.6876501841 4073.2080394045 g B2g (7) + 150 31 149.7145017461 4073.9387075518 g Ag (1) + 151 108 149.7145017461 4073.9387075518 g B1g (4) + 152 32 169.5115084693 4612.6426476698 Ag Ag (1) + 153 33 208.3330138557 5669.0295149037 Ag Ag (1) + 154 153 208.3356597161 5669.1015124280 g B3g (6) + 155 169 208.3356597161 5669.1015124280 g B2g (7) + 156 34 208.3435976624 5669.3175149264 g Ag (1) + 157 109 208.3435976624 5669.3175149264 g B1g (4) + 158 154 208.3568287891 5669.6775521887 g B3g (6) + 159 170 208.3568287891 5669.6775521888 g B2g (7) + 160 35 208.3753549226 5670.1816739096 g Ag (1) + 161 110 208.3753549226 5670.1816739096 g B1g (4) + 162 136 228.8079433373 6226.1806711177 Au B1u (5) + 163 64 228.8342944650 6226.8977217545 u B2u (2) + 164 92 228.8342944650 6226.8977217545 u B3u (3) + 165 137 235.5322447544 6409.1582150745 Au B1u (5) + 166 65 235.5356595490 6409.2511363605 u B2u (2) + 167 93 235.5356595490 6409.2511363606 u B3u (3) + 168 181 235.5459086201 6409.5300277624 u Au (8) + 169 138 235.5459086201 6409.5300277624 u B1u (5) + 170 66 235.5630064828 6409.9952842608 u B2u (2) + 171 94 235.5630064828 6409.9952842608 u B3u (3) + 172 36 447.3342233489 12172.5830594890 Ag Ag (1) + 173 37 456.0092818137 12408.6434013908 Ag Ag (1) + 174 155 456.0132714296 12408.7519643599 g B3g (6) + 175 171 456.0132714296 12408.7519643599 g B2g (7) + 176 38 456.0252770581 12409.0786541179 g Ag (1) + 177 111 456.0252770581 12409.0786541179 g B1g (4) + 178 139 643.0604437051 17498.5642830325 Au B1u (5) + 179 67 643.0723079488 17498.8871255176 u B2u (2) + 180 95 643.0723079488 17498.8871255176 u B3u (3) + 181 39 1567.7004890275 42659.2990632936 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 8.48/ 2.34 seconds. +--executable xvscf finished with status 0 in 2.37 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 354701 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1814712 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3162072 AO integrals were read. + 4535271 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7384599 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564671 MO integrals (Spin case BBBB) were written to HF2BB. + 19129343 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3207634 1 92 228.8273073 3 + 2 -1.6128489 1 93 235.5301853 3 + 3 -1.1101362 2 94 235.5531669 3 + 4 -1.1101362 3 95 643.0703028 3 + 5 -0.1326558 1 96 0.0577404 4 + 6 0.0542658 1 97 0.5811307 4 + 7 0.0577404 1 98 1.7846589 4 + 8 0.2513358 1 99 1.8013375 4 + 9 0.5811307 1 100 2.0093306 4 + 10 0.5888842 1 101 5.1598863 4 + 11 1.7147477 1 102 5.1928691 4 + 12 1.7791384 1 103 5.8954248 4 + 13 1.7846589 1 104 14.0258706 4 + 14 1.8013375 1 105 14.0760327 4 + 15 2.0093306 1 106 16.5293824 4 + 16 2.0245856 1 107 49.5035785 4 + 17 5.1489095 1 108 149.7007311 4 + 18 5.1598863 1 109 208.3351532 4 + 19 5.1928691 1 110 208.3618751 4 + 20 5.8864749 1 111 456.0216774 4 + 21 5.8954248 1 112 -0.4673106 5 + 22 6.6557131 1 113 -0.0847301 5 + 23 14.0091940 1 114 0.1532570 5 + 24 14.0258706 1 115 0.4924172 5 + 25 14.0760327 1 116 0.4969794 5 + 26 16.4929052 1 117 0.9547150 5 + 27 16.5293824 1 118 1.8836600 5 + 28 21.5779757 1 119 1.8927793 5 + 29 49.4624681 1 120 3.2541008 5 + 30 49.5035785 1 121 4.2818741 5 + 31 62.9293663 1 122 4.2879308 5 + 32 149.6719037 1 123 4.3061788 5 + 33 149.7007311 1 124 5.2539762 5 + 34 169.5038818 1 125 5.2693961 5 + 35 208.3262471 1 126 9.6981492 5 + 36 208.3351532 1 127 11.8058112 5 + 37 208.3618751 1 128 11.8167499 5 + 38 447.3316737 1 129 11.8496615 5 + 39 456.0074717 1 130 13.8443481 5 + 40 456.0216774 1 131 13.8673597 5 + 41 1567.6995774 1 132 28.5050136 5 + 42 -0.0907270 2 133 57.8029256 5 + 43 0.1317420 2 134 57.8240415 5 + 44 0.4935498 2 135 81.7883189 5 + 45 0.5027868 2 136 228.8050197 5 + 46 0.9171301 2 137 235.5273151 5 + 47 1.8859314 2 138 235.5387992 5 + 48 1.9042824 2 139 643.0595731 5 + 49 3.2370048 2 140 0.0550598 6 + 50 4.2833870 2 141 0.5867347 6 + 51 4.2955199 2 142 1.7805153 6 + 52 4.3199423 2 143 1.7915945 6 + 53 5.2578264 2 144 2.0203054 6 + 54 5.2887500 2 145 5.1516522 6 + 55 9.7177553 2 146 5.1736240 6 + 56 11.8085444 2 147 5.8886587 6 + 57 11.8304457 2 148 14.0133611 6 + 58 11.8744396 2 149 14.0467479 6 + 59 13.8500952 2 150 16.5019819 6 + 60 13.8962143 2 151 49.4727524 6 + 61 28.5433148 2 152 149.6791193 6 + 62 57.8082042 2 153 208.3284736 6 + 63 57.8504415 2 154 208.3462866 6 + 64 81.8231661 2 155 456.0110158 6 + 65 228.8273073 2 156 0.0550598 7 + 66 235.5301853 2 157 0.5867347 7 + 67 235.5531669 2 158 1.7805153 7 + 68 643.0703028 2 159 1.7915945 7 + 69 -0.0907270 3 160 2.0203054 7 + 70 0.1317420 3 161 5.1516522 7 + 71 0.4935498 3 162 5.1736240 7 + 72 0.5027868 3 163 5.8886587 7 + 73 0.9171301 3 164 14.0133611 7 + 74 1.8859314 3 165 14.0467479 7 + 75 1.9042824 3 166 16.5019819 7 + 76 3.2370048 3 167 49.4727524 7 + 77 4.2833870 3 168 149.6791193 7 + 78 4.2955199 3 169 208.3284736 7 + 79 4.3199423 3 170 208.3462866 7 + 80 5.2578264 3 171 456.0110158 7 + 81 5.2887500 3 172 0.4969794 8 + 82 9.7177553 3 173 1.8927793 8 + 83 11.8085444 3 174 4.2879308 8 + 84 11.8304457 3 175 4.3061788 8 + 85 11.8744396 3 176 5.2693961 8 + 86 13.8500952 3 177 11.8167499 8 + 87 13.8962143 3 178 11.8496615 8 + 88 28.5433148 3 179 13.8673597 8 + 89 57.8082042 3 180 57.8240415 8 + 90 57.8504415 3 181 235.5387992 8 + 91 81.8231661 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2485880 1 92 228.8342945 3 + 2 -1.3120148 1 93 235.5356595 3 + 3 -0.1238576 1 94 235.5630065 3 + 4 0.0582804 1 95 643.0723079 3 + 5 0.0673712 1 96 0.0673712 4 + 6 0.2781214 1 97 0.6475231 4 + 7 0.6164155 1 98 1.7920157 4 + 8 0.6475231 1 99 1.8129048 4 + 9 1.7759365 1 100 2.1436007 4 + 10 1.7851574 1 101 5.1869636 4 + 11 1.7920157 1 102 5.2357088 4 + 12 1.8129048 1 103 6.0296916 4 + 13 2.0822589 1 104 14.0690992 4 + 14 2.1436007 1 105 14.1446674 4 + 15 5.1709108 1 106 16.6186014 4 + 16 5.1869636 1 107 49.5448280 4 + 17 5.2357088 1 108 149.7145017 4 + 18 5.9469624 1 109 208.3435977 4 + 19 6.0296916 1 110 208.3753549 4 + 20 6.7221243 1 111 456.0252771 4 + 21 14.0440890 1 112 -0.3983392 5 + 22 14.0690992 1 113 -0.0809122 5 + 23 14.1446674 1 114 0.1643326 5 + 24 16.5345611 1 115 0.4952979 5 + 25 16.6186014 1 116 0.5011589 5 + 26 21.6203148 1 117 0.9770978 5 + 27 49.4822110 1 118 1.9035433 5 + 28 49.5448280 1 119 1.9218163 5 + 29 62.9489379 1 120 3.2839333 5 + 30 149.6786830 1 121 4.2910390 5 + 31 149.7145017 1 122 4.2984516 5 + 32 169.5115085 1 123 4.3208120 5 + 33 208.3330139 1 124 5.2953045 5 + 34 208.3435977 1 125 5.3295509 5 + 35 208.3753549 1 126 9.7257129 5 + 36 447.3342233 1 127 11.8285421 5 + 37 456.0092818 1 128 11.8428868 5 + 38 456.0252771 1 129 11.8861027 5 + 39 1567.7004890 1 130 13.8882401 5 + 40 -0.3317084 2 131 13.9309776 5 + 41 -0.0730576 2 132 28.5224505 5 + 42 0.1850282 2 133 57.8246588 5 + 43 0.4967580 2 134 57.8556717 5 + 44 0.5086054 2 135 81.7963425 5 + 45 1.0197984 2 136 228.8079433 5 + 46 1.9080953 2 137 235.5322448 5 + 47 1.9449978 2 138 235.5459086 5 + 48 3.3502047 2 139 643.0604437 5 + 49 4.2928903 2 140 0.0605685 6 + 50 4.3077459 2 141 0.6242871 6 + 51 4.3377064 2 142 1.7868661 6 + 52 5.3038344 2 143 1.8006608 6 + 53 5.3729229 2 144 2.0975693 6 + 54 9.8042043 2 145 5.1749161 6 + 55 11.8321255 2 146 5.2071588 6 + 56 11.8608600 2 147 5.9674447 6 + 57 11.9186978 2 148 14.0503335 6 + 58 13.8989001 2 149 14.1004855 6 + 59 13.9847948 2 150 16.5554562 6 + 60 28.5914835 2 151 49.4978768 6 + 61 57.8324106 2 152 149.6876502 6 + 62 57.8944593 2 153 208.3356597 6 + 63 81.8434525 2 154 208.3568288 6 + 64 228.8342945 2 155 456.0132714 6 + 65 235.5356595 2 156 0.0605685 7 + 66 235.5630065 2 157 0.6242871 7 + 67 643.0723079 2 158 1.7868661 7 + 68 -0.3317084 3 159 1.8006608 7 + 69 -0.0730576 3 160 2.0975693 7 + 70 0.1850282 3 161 5.1749161 7 + 71 0.4967580 3 162 5.2071588 7 + 72 0.5086054 3 163 5.9674447 7 + 73 1.0197984 3 164 14.0503335 7 + 74 1.9080953 3 165 14.1004855 7 + 75 1.9449978 3 166 16.5554562 7 + 76 3.3502047 3 167 49.4978768 7 + 77 4.2928903 3 168 149.6876502 7 + 78 4.3077459 3 169 208.3356597 7 + 79 4.3377064 3 170 208.3568288 7 + 80 5.3038344 3 171 456.0132714 7 + 81 5.3729229 3 172 0.5011589 8 + 82 9.8042043 3 173 1.9218163 8 + 83 11.8321255 3 174 4.2984516 8 + 84 11.8608600 3 175 4.3208120 8 + 85 11.9186978 3 176 5.3295509 8 + 86 13.8989001 3 177 11.8428868 8 + 87 13.9847948 3 178 11.8861027 8 + 88 28.5914835 3 179 13.9309776 8 + 89 57.8324106 3 180 57.8556717 8 + 90 57.8944593 3 181 235.5459086 8 + 91 81.8434525 3 +------------------------------------------------------------------------ + -16.3207634201182 -1.61284893392170 -1.11013615969336 + -1.11013615969335 -0.132655838655918 5.426578895051817E-002 + 5.774035968701116E-002 0.251335794963636 0.581130696731167 + 0.588884248543854 1.71474766836702 1.77913840030277 + 1.78465890034874 1.80133747601767 2.00933062546010 + 2.02458556461565 5.14890948056669 5.15988626734547 + 5.19286905595940 5.88647490199338 5.89542484837738 + 6.65571312385014 14.0091940399573 14.0258706435003 + 14.0760326990914 16.4929052193932 16.5293823827970 + 21.5779757229584 49.4624681297934 49.5035784950502 + 62.9293662744778 149.671903711870 149.700731069360 + 169.503881775676 208.326247102456 208.335153163205 + 208.361875065278 447.331673677966 456.007471713475 + 456.021677417449 1567.69957740441 -9.072696627482030E-002 + 0.131742023737135 0.493549818997892 0.502786787215386 + 0.917130144917613 1.88593141202283 1.90428235479198 + 3.23700484159278 4.28338704835122 4.29551987905460 + 4.31994230918511 5.25782635163900 5.28875004087666 + 9.71775529249989 11.8085443661968 11.8304457052155 + 11.8744396117859 13.8500952262154 13.8962143432843 + 28.5433148234430 57.8082042334615 57.8504414932575 + 81.8231661063678 228.827307328122 235.530185345521 + 235.553166947435 643.070302835436 -9.072696627480947E-002 + 0.131742023737176 0.493549818997879 0.502786787215390 + 0.917130144917641 1.88593141202285 1.90428235479199 + 3.23700484159284 4.28338704835123 4.29551987905461 + 4.31994230918512 5.25782635163900 5.28875004087664 + 9.71775529249899 11.8085443661968 11.8304457052156 + 11.8744396117859 13.8500952262153 13.8962143432843 + 28.5433148234427 57.8082042334615 57.8504414932577 + 81.8231661063678 228.827307328123 235.530185345522 + 235.553166947435 643.070302835440 5.774035968701834E-002 + 0.581130696731177 1.78465890034873 1.80133747601771 + 2.00933062546004 5.15988626734549 5.19286905595945 + 5.89542484837729 14.0258706435003 14.0760326990914 + 16.5293823827971 49.5035784950502 149.700731069359 + 208.335153163206 208.361875065277 456.021677417450 + -0.467310570464279 -8.473007854419672E-002 0.153256991942122 + 0.492417185401932 0.496979353706554 0.954715003360533 + 1.88366004142480 1.89277926071642 3.25410075771042 + 4.28187408610787 4.28793078197188 4.30617883419962 + 5.25397623580129 5.26939605355557 9.69814917255035 + 11.8058111504734 11.8167499408042 11.8496615392248 + 13.8443480714376 13.8673596903863 28.5050136061385 + 57.8029255782150 57.8240415376297 81.7883188642865 + 228.805019691728 235.527315137883 235.538799246775 + 643.059573053652 5.505981210572483E-002 0.586734707026010 + 1.78051529795800 1.79159448951490 2.02030536649901 + 5.15165220891412 5.17362400332583 5.88865874318047 + 14.0133610502060 14.0467478979351 16.5019818576221 + 49.4727524075068 149.679119341800 208.328473559531 + 208.346286610899 456.011015770736 5.505981210574414E-002 + 0.586734707026021 1.78051529795800 1.79159448951491 + 2.02030536649899 5.15165220891415 5.17362400332584 + 5.88865874318052 14.0133610502060 14.0467478979351 + 16.5019818576222 49.4727524075069 149.679119341802 + 208.328473559532 208.346286610900 456.011015770736 + 0.496979353706555 1.89277926071643 4.28793078197185 + 4.30617883419963 5.26939605355561 11.8167499408042 + 11.8496615392248 13.8673596903864 57.8240415376289 + 235.538799246775 + -16.2485879963415 -1.31201482364755 -0.123857569939206 + 5.828043369731035E-002 6.737121798793956E-002 0.278121413925933 + 0.616415484537387 0.647523100239753 1.77593651244156 + 1.78515737882459 1.79201570043239 1.81290476220087 + 2.08225892424613 2.14360068852381 5.17091082004090 + 5.18696355416616 5.23570882593049 5.94696237245878 + 6.02969164079257 6.72212431099979 14.0440889633384 + 14.0690991787023 14.1446673532224 16.5345611359033 + 16.6186014051052 21.6203147621032 49.4822109711252 + 49.5448279816761 62.9489379018293 149.678683029414 + 149.714501746052 169.511508469275 208.333013855652 + 208.343597662382 208.375354922586 447.334223348932 + 456.009281813682 456.025277058054 1567.70048902745 + -0.331708394370802 -7.305762467391022E-002 0.185028162560654 + 0.496757966286464 0.508605431036654 1.01979844094515 + 1.90809526050634 1.94499779498299 3.35020473000533 + 4.29289026893330 4.30774586918531 4.33770640311599 + 5.30383439514680 5.37292292515089 9.80420427965513 + 11.8321254799007 11.8608600030496 11.9186978480632 + 13.8989000952499 13.9847948403131 28.5914835143082 + 57.8324106333118 57.8944593480237 81.8434524690454 + 228.834294464960 235.535659549031 235.563006482823 + 643.072307948796 -0.331708394370805 -7.305762467390647E-002 + 0.185028162560614 0.496757966286460 0.508605431036655 + 1.01979844094513 1.90809526050634 1.94499779498300 + 3.35020473000532 4.29289026893331 4.30774586918531 + 4.33770640311597 5.30383439514678 5.37292292515087 + 9.80420427965636 11.8321254799007 11.8608600030496 + 11.9186978480633 13.8989000952498 13.9847948403130 + 28.5914835143121 57.8324106333115 57.8944593480239 + 81.8434524690470 228.834294464961 235.535659549031 + 235.563006482823 643.072307948799 6.737121798792074E-002 + 0.647523100239738 1.79201570043238 1.81290476220091 + 2.14360068852375 5.18696355416616 5.23570882593053 + 6.02969164079250 14.0690991787022 14.1446673532224 + 16.6186014051051 49.5448279816763 149.714501746052 + 208.343597662383 208.375354922587 456.025277058054 + -0.398339176636005 -8.091215526305601E-002 0.164332607007518 + 0.495297875149925 0.501158851104940 0.977097843730685 + 1.90354331984373 1.92181633018381 3.28393334490678 + 4.29103898964811 4.29845162251890 4.32081195506650 + 5.29530445676311 5.32955085481347 9.72571291195534 + 11.8285420991019 11.8428868138349 11.8861026580170 + 13.8882400642186 13.9309775823566 28.5224505189026 + 57.8246588136606 57.8556717070791 81.7963425272479 + 228.807943337336 235.532244754396 235.545908620083 + 643.060443705059 6.056853910540469E-002 0.624287139882741 + 1.78686611667276 1.80066078891440 2.09756929204993 + 5.17491607976785 5.20715878969925 5.96744472215160 + 14.0503334629715 14.1004854581699 16.5554561852876 + 49.4978767643964 149.687650184096 208.335659716145 + 208.356828789114 456.013271429630 6.056853910537814E-002 + 0.624287139882729 1.78686611667276 1.80066078891441 + 2.09756929204995 5.17491607976787 5.20715878969929 + 5.96744472215161 14.0503334629714 14.1004854581700 + 16.5554561852876 49.4978767643966 149.687650184097 + 208.335659716147 208.356828789115 456.013271429630 + 0.501158851104945 1.92181633018382 4.29845162251887 + 4.32081195506651 5.32955085481353 11.8428868138350 + 11.8861026580170 13.9309775823567 57.8556717070786 + 235.545908620082 + @CHECKOUT-I, Total execution time (CPU/WALL): 43.48/ 463.11 seconds. +--executable xvtran finished with status 0 in 463.15 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 15647652 + PPPH 1425136 + PPHH 33817 + PHPH 21653 + PHHH 1154 + HHHH 22 + + TOTAL 17129434 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16366992 + PPPH 745704 + PPHH 9357 + PHPH 7152 + PHHH 222 + HHHH 6 + + TOTAL 17129433 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 31990355 + PPPH1H 1458176 + PPPH2H 729000 + PPHH 34656 + PHPH1P 6984 + PHPH2P 22200 + PHHH1P 384 + PHHH2P 626 + HHHH 15 + + TOTAL 34242396 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.887991206724 a.u. + E2(AA) = -0.018524480729 a.u. + E2(BB) = -0.001078603666 a.u. + E2(AB) = -0.118029205985 a.u. + E2(SINGLE) = -0.004245813669 a.u. + E2(TOT) = -0.137632290380 a.u. + Total MP2 energy = -54.029869310773 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 97 9]-0.01192 [ 4 3 73 46]-0.01158 [ 4 3 100 15]-0.01135 +[ 4 2 157 112] 0.01088 [ 3 2 141 112] 0.01088 [ 4 3 100 9] 0.00989 +[ 4 3 97 15] 0.00989 [ 3 2 144 112]-0.00981 [ 4 2 160 112]-0.00981 +[ 4 3 70 46]-0.00893 [ 4 3 73 43]-0.00893 [ 4 3 70 43]-0.00779 +[ 4 3 76 46] 0.00674 [ 4 3 73 49] 0.00674 [ 3 2 46 11] 0.00669 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12164 symmetry allowed elements): 0.0537659687. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00168 [ 2 1 82 68] 0.00160 [ 2 1 54 40] 0.00160 +[ 2 1 120 112]-0.00136 [ 2 1 48 40]-0.00131 [ 2 1 76 68]-0.00131 +[ 2 1 82 73] 0.00104 [ 2 1 54 45] 0.00104 [ 2 1 126 117] 0.00101 +[ 2 1 132 112]-0.00085 [ 2 1 82 70] 0.00084 [ 2 1 54 42] 0.00084 +[ 2 1 60 40]-0.00081 [ 2 1 88 68]-0.00081 [ 2 1 82 76]-0.00080 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0057813889. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 112 112]-0.06316 [ 4 2 157 112] 0.02053 [ 3 2 141 112] 0.02053 +[ 4 2 9 68]-0.02003 [ 4 2 97 40] 0.02003 [ 3 2 9 40] 0.02003 +[ 3 2 97 68] 0.02003 [ 3 2 144 112]-0.01912 [ 4 2 160 112]-0.01912 +[ 4 2 100 40]-0.01821 [ 3 2 15 40]-0.01821 [ 3 2 100 68]-0.01821 +[ 4 2 15 68] 0.01821 [ 2 2 112 114]-0.01668 [ 2 2 114 112]-0.01388 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 34656 symmetry allowed elements): 0.1330073859. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.21/ 40.22 seconds. +--executable xintprc finished with status 0 in 40.37 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.141935394801 a.u. + transposing abij + The total correlation energy is -0.156249191393 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.26862596E-01. + Largest element of DIIS residual : -0.26862596E-01. + transposing abij + The total correlation energy is -0.160609014491 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14303284E-01. + Largest element of DIIS residual : -0.61244540E-02. + transposing abij + The total correlation energy is -0.163353042255 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33457642E-02. + Largest element of DIIS residual : 0.67782942E-03. + transposing abij + The total correlation energy is -0.163824350208 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.52639944E-03. + Largest element of DIIS residual : -0.11148264E-03. + transposing abij + The total correlation energy is -0.163890755826 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.44648741E-04. + Largest element of DIIS residual : -0.19163766E-04. + transposing abij + The total correlation energy is -0.163895150833 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.93464375E-05. + Largest element of DIIS residual : -0.85818932E-05. + transposing abij + The total correlation energy is -0.163896899801 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.27749916E-05. + Largest element of DIIS residual : 0.12969376E-05. + transposing abij + The total correlation energy is -0.163897880355 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.86239129E-06. + Largest element of DIIS residual : 0.59652780E-06. + transposing abij + The total correlation energy is -0.163898077161 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.47080559E-06. + Largest element of DIIS residual : 0.22994533E-06. + transposing abij + The total correlation energy is -0.163898150698 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.11634055E-06. + Largest element of DIIS residual : 0.78826880E-07. + transposing abij + The total correlation energy is -0.163898164454 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.15817060E-06. + Largest element of DIIS residual : 0.72528080E-07. + transposing abij + The total correlation energy is -0.163898183177 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.11020842E-06. + Largest element of DIIS residual : 0.33486303E-07. + transposing abij + The total correlation energy is -0.163898209658 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.13325782E-06. + Largest element of DIIS residual : -0.11691180E-07. + transposing abij + The total correlation energy is -0.163898197581 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.72534251E-07. + Largest element of DIIS residual : -0.54611703E-08. + transposing abij + The total correlation energy is -0.163898201968 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.32432711E-07. + Largest element of DIIS residual : -0.20516645E-08. + transposing abij + The total correlation energy is -0.163898202916 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.20604694E-07. + Largest element of DIIS residual : -0.81741068E-09. + transposing abij + The total correlation energy is -0.163898204271 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.25504651E-08. + Largest element of DIIS residual : 0.42497462E-09. + transposing abij + The total correlation energy is -0.163898204467 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.57256436E-09. + Largest element of DIIS residual : -0.16555038E-09. + transposing abij + The total correlation energy is -0.163898204575 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.37283191E-09. + Largest element of DIIS residual : -0.63622596E-10. + transposing abij + The total correlation energy is -0.163898204568 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.13991041E-08. + Largest element of DIIS residual : -0.59100873E-10. + transposing abij + The total correlation energy is -0.163898204588 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.15413792E-08. + Largest element of DIIS residual : -0.56561601E-10. + transposing abij + The total correlation energy is -0.163898204576 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.25321414E-08. + Largest element of DIIS residual : -0.38345519E-10. + transposing abij + The total correlation energy is -0.163898204634 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.54264037E-09. + Largest element of DIIS residual : -0.91900163E-11. + transposing abij + The total correlation energy is -0.163898204638 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.54132305E-09. + Largest element of DIIS residual : -0.35517223E-11. + transposing abij + The total correlation energy is -0.163898204656 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.69249407E-10. + Largest element of DIIS residual : 0.65294892E-12. + Amplitude equations converged in 25iterations. + The total correlation energy is -0.163898204654 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01776 [ 2 5 ]-0.01405 [ 2 11 ]-0.01077 +[ 2 10 ]-0.01053 [ 2 16 ] 0.01027 [ 2 6 ] 0.00447 +[ 2 20 ]-0.00382 [ 3 46 ] 0.00271 [ 4 73 ] 0.00271 +[ 4 76 ]-0.00162 [ 3 49 ]-0.00162 [ 4 70 ] 0.00135 +[ 3 43 ] 0.00135 [ 1 11 ]-0.00129 [ 1 22 ] 0.00104 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 128 symmetry allowed elements): 0.0301714752. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 73 46]-0.01451 [ 4 3 97 9]-0.01268 [ 4 3 100 15]-0.01206 +[ 4 2 157 112] 0.01149 [ 3 2 141 112] 0.01149 [ 4 3 73 43]-0.01141 +[ 4 3 70 46]-0.01141 [ 4 3 100 9] 0.01059 [ 4 3 97 15] 0.01059 +[ 4 3 70 43]-0.00990 [ 3 2 144 112]-0.00946 [ 4 2 160 112]-0.00946 +[ 3 2 46 11] 0.00820 [ 4 2 73 11] 0.00820 [ 4 2 73 8]-0.00814 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12164 symmetry allowed elements): 0.0605862145. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02362 [ 2 13 ]-0.02047 [ 2 6 ]-0.01131 +[ 2 4 ]-0.01123 [ 2 3 ] 0.01019 [ 2 18 ] 0.00676 +[ 2 9 ] 0.00391 [ 1 18 ] 0.00076 [ 1 9 ] 0.00068 +[ 1 13 ]-0.00066 [ 2 20 ] 0.00065 [ 2 24 ]-0.00063 +[ 1 20 ]-0.00059 [ 1 24 ]-0.00047 [ 1 6 ]-0.00046 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 74 symmetry allowed elements): 0.0374129407. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 82 68] 0.00155 [ 2 1 54 40] 0.00155 [ 2 1 126 112] 0.00148 +[ 2 1 48 40]-0.00124 [ 2 1 76 68]-0.00124 [ 2 1 120 112]-0.00109 +[ 2 1 54 45] 0.00102 [ 2 1 82 73] 0.00102 [ 2 1 126 117] 0.00101 +[ 2 1 126 120]-0.00083 [ 2 1 82 70] 0.00082 [ 2 1 54 42] 0.00082 +[ 2 1 82 76]-0.00080 [ 2 1 54 48]-0.00080 [ 2 1 132 112]-0.00079 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0055307537. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 112 112]-0.12145 [ 2 2 112 114]-0.03032 [ 4 2 157 112] 0.02842 +[ 3 2 141 112] 0.02842 [ 4 2 9 68]-0.02735 [ 3 2 9 40] 0.02735 +[ 4 2 97 40] 0.02735 [ 3 2 97 68] 0.02735 [ 2 2 114 112]-0.02595 +[ 3 2 144 112]-0.02404 [ 4 2 160 112]-0.02404 [ 2 2 112 113]-0.02324 +[ 4 2 100 40]-0.02255 [ 3 2 100 68]-0.02255 [ 3 2 15 40]-0.02255 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 34656 symmetry allowed elements): 0.1957664602. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.141935394801 -54.029926601525 DIIS + 1 -0.156249191393 -54.044240398117 DIIS + 2 -0.160609014491 -54.048600221215 DIIS + 3 -0.163353042255 -54.051344248979 DIIS + 4 -0.163824350208 -54.051815556932 DIIS + 5 -0.163890755826 -54.051881962550 DIIS + 6 -0.163895150833 -54.051886357557 DIIS + 7 -0.163896899801 -54.051888106525 DIIS + 8 -0.163897880355 -54.051889087079 DIIS + 9 -0.163898077161 -54.051889283885 DIIS + 10 -0.163898150698 -54.051889357422 DIIS + 11 -0.163898164454 -54.051889371177 DIIS + 12 -0.163898183177 -54.051889389900 DIIS + 13 -0.163898209658 -54.051889416382 DIIS + 14 -0.163898197581 -54.051889404305 DIIS + 15 -0.163898201968 -54.051889408692 DIIS + 16 -0.163898202916 -54.051889409640 DIIS + 17 -0.163898204271 -54.051889410995 DIIS + 18 -0.163898204467 -54.051889411191 DIIS + 19 -0.163898204575 -54.051889411299 DIIS + 20 -0.163898204568 -54.051889411291 DIIS + 21 -0.163898204588 -54.051889411312 DIIS + 22 -0.163898204576 -54.051889411300 DIIS + 23 -0.163898204634 -54.051889411358 DIIS + 24 -0.163898204638 -54.051889411362 DIIS + 25 -0.163898204654 -54.051889411377 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.88799120672389 a.u. + The correlation energy is -0.16389820465358 a.u. + The total energy is -54.05188941137747 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 4293.78/ 1415.72 seconds. +--executable xvcc finished with status 0 in 1415.78 seconds (walltime). + The final electronic energy is -54.051889411377466 a.u. + This computation required 1957.59 seconds (walltime). diff --git a/N+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt b/N+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..e822b28 --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1679 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra108 + Sat 16 Mar 2024 07:57:29 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=30 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 51.70 seconds. +--executable xjoda finished with status 0 in 51.73 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 6 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 19 11 + 129200.000000000 2.500000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19350.0000000000 1.970000000000000E-004 -4.300000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4404.00000000000 1.032000000000000E-003 -2.270000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1248.00000000000 4.325000000000000E-003 -9.580000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 408.000000000000 1.538000000000000E-002 -3.416000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 148.200000000000 4.686700000000000E-002 -1.066700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 58.5000000000000 0.120116000000000 -2.827900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 24.5900000000000 0.245695000000000 -6.401999999999999E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 10.8100000000000 0.361379000000000 -0.113932000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.88200000000000 0.287283000000000 -0.146995000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.19500000000000 7.017100000000000E-002 -7.251000000000000E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.871500000000000 1.831000000000000E-003 0.366183000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.350400000000000 8.350000000000000E-004 0.547908000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.139700000000000 -6.000000000000000E-006 0.216645000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 12.2750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 27.8270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 63.0850000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 143.013000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.180000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 13 10 + 147.000000000000 8.920000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.7600000000000 7.082000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 11.0000000000000 3.281600000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.99500000000000 0.108209000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.58700000000000 0.248094000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.653300000000000 0.374513000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.268600000000000 0.348414000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.106700000000000 0.128340000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 10.7600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 27.1800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 68.6560000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 173.425000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 4.64700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.81300000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.707000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.276000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.0530000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 39.0810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 108.685000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 9.710000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 2.94200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.20400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.493000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.3570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.6900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.192000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.51100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.942000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 41.1200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.436000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.76800000000000 1.00000000000000 0.000000000000000E+000 + 0.788000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.08/ 0.08 SECONDS. + @TWOEL-I, 354701 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3162072 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1814712 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7384599 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12716084. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 26.48/ 26.50 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 26.59/ 26.66 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 26.70 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 28610 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.667758489924175 0.1074926886D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.795026044422009 0.1054871248D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852313310572029 0.1348217052D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887151513985110 0.3676364921D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.887957980622978 0.6417680904D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.887988969944416 0.8359880180D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.887990976353336 0.2266693081D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.887991205238215 0.5070588914D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.887991206704285 0.2873490426D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.887991206723420 0.4856480990D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.887991206723783 0.5417368680D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.887991206724060 0.1704244501D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.887991206724067 0.1720557240D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.887991206724060 0.2522581727D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -53.887991206723832 0.2174334302D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -53.887991206723875 0.1176581055D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -53.887991206723953 0.1358619883D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.887991206723889 0.4495537471D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3207634201 -444.1105508055 Ag Ag (1) + 2 2 -1.6128489339 -43.8878507072 Ag Ag (1) + 3 40 -1.1101361597 -30.2083406676 u B2u (2) + 4 68 -1.1101361597 -30.2083406676 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 112 -0.4673105705 -12.7161670998 Au B1u (5) + 6 3 -0.1326558387 -3.6097488859 Ag Ag (1) + 7 41 -0.0907269663 -2.4688062640 u B2u (2) + 8 69 -0.0907269663 -2.4688062640 u B3u (3) + 9 113 -0.0847300785 -2.3056226528 Au B1u (5) + 10 4 0.0542657890 1.4766471886 Ag Ag (1) + 11 140 0.0550598121 1.4982536571 g B3g (6) + 12 156 0.0550598121 1.4982536571 g B2g (7) + 13 5 0.0577403597 1.5711950651 g Ag (1) + 14 96 0.0577403597 1.5711950651 g B1g (4) + 15 42 0.1317420237 3.5848827178 u B2u (2) + 16 70 0.1317420237 3.5848827178 u B3u (3) + 17 114 0.1532569919 4.1703347665 Au B1u (5) + 18 6 0.2513357950 6.8391946789 Ag Ag (1) + 19 115 0.4924171854 13.3993528247 Au B1u (5) + 20 71 0.4935498190 13.4301733518 u B3u (3) + 21 43 0.4935498190 13.4301733518 u B2u (2) + 22 116 0.4969793537 13.5234957356 u B1u (5) + 23 172 0.4969793537 13.5234957356 u Au (8) + 24 44 0.5027867872 13.6815240354 u B2u (2) + 25 72 0.5027867872 13.6815240354 u B3u (3) + 26 7 0.5811306967 15.8133701943 g Ag (1) + 27 97 0.5811306967 15.8133701943 g B1g (4) + 28 141 0.5867347070 15.9658630670 g B3g (6) + 29 157 0.5867347070 15.9658630670 g B2g (7) + 30 8 0.5888842485 16.0243550653 Ag Ag (1) + 31 45 0.9171301449 24.9563800011 u B2u (2) + 32 73 0.9171301449 24.9563800011 u B3u (3) + 33 117 0.9547150034 25.9791159942 Au B1u (5) + 34 9 1.7147476684 46.6606562382 Ag Ag (1) + 35 10 1.7791384003 48.4128171323 Ag Ag (1) + 36 142 1.7805152980 48.4502844223 g B3g (6) + 37 158 1.7805152980 48.4502844223 g B2g (7) + 38 98 1.7846589003 48.5630375756 g B1g (4) + 39 11 1.7846589003 48.5630375756 g Ag (1) + 40 143 1.7915944895 48.7517645515 g B3g (6) + 41 159 1.7915944895 48.7517645515 g B2g (7) + 42 12 1.8013374760 49.0168846927 g Ag (1) + 43 99 1.8013374760 49.0168846927 g B1g (4) + 44 118 1.8836600414 51.2569955825 Au B1u (5) + 45 46 1.8859314120 51.3188027187 u B2u (2) + 46 74 1.8859314120 51.3188027187 u B3u (3) + 47 119 1.8927792607 51.5051421549 u B1u (5) + 48 173 1.8927792607 51.5051421549 u Au (8) + 49 47 1.9042823548 51.8181572581 u B2u (2) + 50 75 1.9042823548 51.8181572581 u B3u (3) + 51 100 2.0093306255 54.6766660268 g B1g (4) + 52 13 2.0093306255 54.6766660268 g Ag (1) + 53 160 2.0203053665 54.9753039129 g B2g (7) + 54 144 2.0203053665 54.9753039129 g B3g (6) + 55 14 2.0245855646 55.0917740249 Ag Ag (1) + 56 48 3.2370048416 88.0833798122 u B2u (2) + 57 76 3.2370048416 88.0833798122 u B3u (3) + 58 120 3.2541007577 88.5485833403 Au B1u (5) + 59 121 4.2818740861 116.5157174276 Au B1u (5) + 60 49 4.2833870484 116.5568872233 u B2u (2) + 61 77 4.2833870484 116.5568872233 u B3u (3) + 62 174 4.2879307820 116.6805285009 u Au (8) + 63 122 4.2879307820 116.6805285009 u B1u (5) + 64 50 4.2955198791 116.8870383313 u B2u (2) + 65 78 4.2955198791 116.8870383313 u B3u (3) + 66 123 4.3061788342 117.1770832464 B1u (5) + 67 175 4.3061788342 117.1770832464 Au (8) + 68 51 4.3199423092 117.5516064411 u B2u (2) + 69 79 4.3199423092 117.5516064411 u B3u (3) + 70 15 5.1489094806 140.1089499676 Ag Ag (1) + 71 145 5.1516522089 140.1835834002 g B3g (6) + 72 161 5.1516522089 140.1835834002 g B2g (7) + 73 16 5.1598862673 140.4076435211 g Ag (1) + 74 101 5.1598862673 140.4076435211 g B1g (4) + 75 146 5.1736240033 140.7814663219 g B3g (6) + 76 162 5.1736240033 140.7814663219 g B2g (7) + 77 17 5.1928690560 141.3051508277 g Ag (1) + 78 102 5.1928690560 141.3051508277 g B1g (4) + 79 124 5.2539762358 142.9679617269 Au B1u (5) + 80 52 5.2578263516 143.0727287051 u B2u (2) + 81 80 5.2578263516 143.0727287051 u B3u (3) + 82 125 5.2693960536 143.3875562997 u B1u (5) + 83 176 5.2693960536 143.3875562997 u Au (8) + 84 81 5.2887500409 143.9142050691 u B3u (3) + 85 53 5.2887500409 143.9142050691 u B2u (2) + 86 18 5.8864749020 160.1791254326 Ag Ag (1) + 87 147 5.8886587432 160.2385507724 g B3g (6) + 88 163 5.8886587432 160.2385507724 g B2g (7) + 89 103 5.8954248484 160.4226658551 g B1g (4) + 90 19 5.8954248484 160.4226658551 g Ag (1) + 91 20 6.6557131239 181.1111616135 Ag Ag (1) + 92 126 9.6981491726 263.9000554047 Au B1u (5) + 93 82 9.7177552925 264.4335650516 u B3u (3) + 94 54 9.7177552925 264.4335650516 u B2u (2) + 95 127 11.8058111505 321.2524535635 Au B1u (5) + 96 55 11.8085443662 321.3268281445 u B2u (2) + 97 83 11.8085443662 321.3268281445 u B3u (3) + 98 128 11.8167499408 321.5501131811 u B1u (5) + 99 177 11.8167499408 321.5501131812 u Au (8) + 100 56 11.8304457052 321.9227938775 u B2u (2) + 101 84 11.8304457052 321.9227938775 u B3u (3) + 102 129 11.8496615392 322.4456833041 B1u (5) + 103 178 11.8496615392 322.4456833041 Au (8) + 104 57 11.8744396118 323.1199289365 u B2u (2) + 105 85 11.8744396118 323.1199289365 u B3u (3) + 106 130 13.8443480714 376.7238632949 Au B1u (5) + 107 86 13.8500952262 376.8802513271 u B3u (3) + 108 58 13.8500952262 376.8802513271 u B2u (2) + 109 131 13.8673596904 377.3500412808 u B1u (5) + 110 179 13.8673596904 377.3500412808 u Au (8) + 111 87 13.8962143433 378.1352163037 u B3u (3) + 112 59 13.8962143433 378.1352163037 u B2u (2) + 113 21 14.0091940400 381.2095501463 Ag Ag (1) + 114 164 14.0133610502 381.3229402598 g B2g (7) + 115 148 14.0133610502 381.3229402598 g B3g (6) + 116 22 14.0258706435 381.6633435991 g Ag (1) + 117 104 14.0258706435 381.6633435991 g B1g (4) + 118 165 14.0467478979 382.2314425739 g B2g (7) + 119 149 14.0467478979 382.2314425739 g B3g (6) + 120 23 14.0760326991 383.0283225259 g Ag (1) + 121 105 14.0760326991 383.0283225259 g B1g (4) + 122 24 16.4929052194 448.7947673048 Ag Ag (1) + 123 150 16.5019818576 449.0417551876 g B3g (6) + 124 166 16.5019818576 449.0417551876 g B2g (7) + 125 25 16.5293823828 449.7873613835 g Ag (1) + 126 106 16.5293823828 449.7873613835 g B1g (4) + 127 26 21.5779757230 587.1665703933 Ag Ag (1) + 128 132 28.5050136061 775.6608540589 Au B1u (5) + 129 88 28.5433148234 776.7030831676 u B3u (3) + 130 60 28.5433148234 776.7030831676 u B2u (2) + 131 27 49.4624681298 1345.9421841901 Ag Ag (1) + 132 151 49.4727524075 1346.2220336139 g B3g (6) + 133 167 49.4727524075 1346.2220336139 g B2g (7) + 134 28 49.5035784951 1347.0608541008 g Ag (1) + 135 107 49.5035784951 1347.0608541008 g B1g (4) + 136 133 57.8029255782 1572.8975695505 Au B1u (5) + 137 89 57.8082042335 1573.0412090622 u B3u (3) + 138 61 57.8082042335 1573.0412090622 u B2u (2) + 139 180 57.8240415376 1573.4721640179 u Au (8) + 140 134 57.8240415376 1573.4721640180 u B1u (5) + 141 62 57.8504414933 1574.1905433323 u B2u (2) + 142 90 57.8504414933 1574.1905433323 u B3u (3) + 143 29 62.9293662745 1712.3951128138 Ag Ag (1) + 144 135 81.7883188643 2225.5733022576 Au B1u (5) + 145 63 81.8231661064 2226.5215439223 u B2u (2) + 146 91 81.8231661064 2226.5215439223 u B3u (3) + 147 30 149.6719037119 4072.7795561116 Ag Ag (1) + 148 152 149.6791193418 4072.9759033841 g B3g (6) + 149 168 149.6791193418 4072.9759033841 g B2g (7) + 150 108 149.7007310694 4073.5639883886 g B1g (4) + 151 31 149.7007310694 4073.5639883886 g Ag (1) + 152 32 169.5038817757 4612.4351147862 Ag Ag (1) + 153 33 208.3262471025 5668.8453821881 Ag Ag (1) + 154 153 208.3284735595 5668.9059671652 g B3g (6) + 155 169 208.3284735595 5668.9059671652 g B2g (7) + 156 34 208.3351531632 5669.0877284217 g Ag (1) + 157 109 208.3351531632 5669.0877284217 g B1g (4) + 158 154 208.3462866109 5669.3906849355 g B3g (6) + 159 170 208.3462866109 5669.3906849355 g B2g (7) + 160 110 208.3618750653 5669.8148683442 g B1g (4) + 161 35 208.3618750653 5669.8148683442 g Ag (1) + 162 136 228.8050196917 6226.1011146762 Au B1u (5) + 163 64 228.8273073281 6226.7075920952 u B2u (2) + 164 92 228.8273073281 6226.7075920952 u B3u (3) + 165 137 235.5273151379 6409.0240733896 Au B1u (5) + 166 65 235.5301853455 6409.1021757100 u B2u (2) + 167 93 235.5301853455 6409.1021757101 u B3u (3) + 168 138 235.5387992468 6409.3365718796 u B1u (5) + 169 181 235.5387992468 6409.3365718796 u Au (8) + 170 94 235.5531669474 6409.7275368909 u B3u (3) + 171 66 235.5531669474 6409.7275368909 u B2u (2) + 172 36 447.3316736780 12172.5136794148 Ag Ag (1) + 173 37 456.0074717135 12408.5941460600 Ag Ag (1) + 174 155 456.0110157707 12408.6905847609 g B3g (6) + 175 171 456.0110157707 12408.6905847609 g B2g (7) + 176 38 456.0216774174 12408.9807029173 g Ag (1) + 177 111 456.0216774175 12408.9807029174 g B1g (4) + 178 139 643.0595730537 17498.5405914032 Au B1u (5) + 179 67 643.0703028354 17498.8325636092 u B2u (2) + 180 95 643.0703028354 17498.8325636093 u B3u (3) + 181 39 1567.6995774044 42659.2742567693 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2485879963 -442.1465576771 Ag Ag (1) + 2 2 -1.3120148236 -35.7017383928 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 112 -0.3983391766 -10.8393600587 Au B1u (5) + 4 68 -0.3317083944 -9.0262442962 u B3u (3) + 5 40 -0.3317083944 -9.0262442962 u B2u (2) + 6 3 -0.1238575699 -3.3703358226 Ag Ag (1) + 7 113 -0.0809121553 -2.2017316786 Au B1u (5) + 8 41 -0.0730576247 -1.9879990353 u B2u (2) + 9 69 -0.0730576247 -1.9879990353 u B3u (3) + 10 4 0.0582804337 1.5858912261 Ag Ag (1) + 11 156 0.0605685391 1.6481537396 g B2g (7) + 12 140 0.0605685391 1.6481537396 g B3g (6) + 13 96 0.0673712180 1.8332640428 g B1g (4) + 14 5 0.0673712180 1.8332640428 g Ag (1) + 15 114 0.1643326070 4.4717175744 Au B1u (5) + 16 70 0.1850281626 5.0348722712 u B3u (3) + 17 42 0.1850281626 5.0348722712 u B2u (2) + 18 6 0.2781214139 7.5680684261 Ag Ag (1) + 19 115 0.4952978751 13.4777403779 Au B1u (5) + 20 71 0.4967579663 13.5174714776 u B3u (3) + 21 43 0.4967579663 13.5174714776 u B2u (2) + 22 116 0.5011588511 13.6372256417 u B1u (5) + 23 172 0.5011588511 13.6372256417 u Au (8) + 24 44 0.5086054310 13.8398573833 u B2u (2) + 25 72 0.5086054310 13.8398573833 u B3u (3) + 26 7 0.6164154845 16.7735180834 Ag Ag (1) + 27 157 0.6242871399 16.9877167150 g B2g (7) + 28 141 0.6242871399 16.9877167150 g B3g (6) + 29 97 0.6475231002 17.6199993410 g B1g (4) + 30 8 0.6475231002 17.6199993410 g Ag (1) + 31 117 0.9770978437 26.5881840451 Au B1u (5) + 32 73 1.0197984409 27.7501263673 u B3u (3) + 33 45 1.0197984409 27.7501263673 u B2u (2) + 34 9 1.7759365124 48.3256893341 Ag Ag (1) + 35 10 1.7851573788 48.5766018645 Ag Ag (1) + 36 158 1.7868661167 48.6230989853 g B2g (7) + 37 142 1.7868661167 48.6230989853 g B3g (6) + 38 98 1.7920157004 48.7632262833 g B1g (4) + 39 11 1.7920157004 48.7632262833 g Ag (1) + 40 143 1.8006607889 48.9984711005 g B3g (6) + 41 159 1.8006607889 48.9984711005 g B2g (7) + 42 12 1.8129047622 49.3316465519 g Ag (1) + 43 99 1.8129047622 49.3316465519 g B1g (4) + 44 118 1.9035433198 51.7980470948 Au B1u (5) + 45 46 1.9080952605 51.9219116974 u B2u (2) + 46 74 1.9080952605 51.9219116974 u B3u (3) + 47 119 1.9218163302 52.2952809850 u B1u (5) + 48 173 1.9218163302 52.2952809850 u Au (8) + 49 47 1.9449977950 52.9260807114 u B2u (2) + 50 75 1.9449977950 52.9260807114 u B3u (3) + 51 13 2.0822589242 56.6611459257 Ag Ag (1) + 52 144 2.0975692920 57.0777622140 g B3g (6) + 53 160 2.0975692920 57.0777622140 g B2g (7) + 54 100 2.1436006885 58.3303401919 g B1g (4) + 55 14 2.1436006885 58.3303401919 g Ag (1) + 56 120 3.2839333449 89.3603693083 Au B1u (5) + 57 76 3.3502047300 91.1637053767 u B3u (3) + 58 48 3.3502047300 91.1637053767 u B2u (2) + 59 121 4.2910389896 116.7651071317 Au B1u (5) + 60 49 4.2928902689 116.8154830021 u B2u (2) + 61 77 4.2928902689 116.8154830021 u B3u (3) + 62 174 4.2984516225 116.9668151267 u Au (8) + 63 122 4.2984516225 116.9668151267 u B1u (5) + 64 78 4.3077458692 117.2197244362 u B3u (3) + 65 50 4.3077458692 117.2197244362 u B2u (2) + 66 123 4.3208119551 117.5752707086 B1u (5) + 67 175 4.3208119551 117.5752707086 Au (8) + 68 79 4.3377064031 118.0349920118 u B3u (3) + 69 51 4.3377064031 118.0349920118 u B2u (2) + 70 15 5.1709108200 140.7076368513 Ag Ag (1) + 71 145 5.1749160798 140.8166255094 g B3g (6) + 72 161 5.1749160798 140.8166255094 g B2g (7) + 73 16 5.1869635542 141.1444539542 g Ag (1) + 74 101 5.1869635542 141.1444539542 g B1g (4) + 75 146 5.2071587897 141.6939942512 g B3g (6) + 76 162 5.2071587897 141.6939942512 g B2g (7) + 77 17 5.2357088259 142.4708802332 g Ag (1) + 78 102 5.2357088259 142.4708802332 g B1g (4) + 79 124 5.2953044568 144.0925597927 Au B1u (5) + 80 80 5.3038343951 144.3246712164 u B3u (3) + 81 52 5.3038343951 144.3246712164 u B2u (2) + 82 125 5.3295508548 145.0244516601 u B1u (5) + 83 176 5.3295508548 145.0244516601 u Au (8) + 84 81 5.3729229252 146.2046656949 u B3u (3) + 85 53 5.3729229252 146.2046656949 u B2u (2) + 86 18 5.9469623725 161.8250731823 Ag Ag (1) + 87 147 5.9674447222 162.3824262528 g B3g (6) + 88 163 5.9674447222 162.3824262528 g B2g (7) + 89 103 6.0296916408 164.0762510214 g B1g (4) + 90 19 6.0296916408 164.0762510214 g Ag (1) + 91 20 6.7221243110 182.9183018891 Ag Ag (1) + 92 126 9.7257129120 264.6501028855 Au B1u (5) + 93 54 9.8042042797 266.7859615856 u B2u (2) + 94 82 9.8042042797 266.7859615856 u B3u (3) + 95 127 11.8285420991 321.8709941217 Au B1u (5) + 96 83 11.8321254799 321.9685028705 u B3u (3) + 97 55 11.8321254799 321.9685028705 u B2u (2) + 98 128 11.8428868138 322.2613336541 u B1u (5) + 99 177 11.8428868138 322.2613336541 u Au (8) + 100 56 11.8608600030 322.7504089967 u B2u (2) + 101 84 11.8608600030 322.7504089967 u B3u (3) + 102 129 11.8861026580 323.4372965591 B1u (5) + 103 178 11.8861026580 323.4372965591 Au (8) + 104 57 11.9186978481 324.3242567724 u B2u (2) + 105 85 11.9186978481 324.3242567724 u B3u (3) + 106 130 13.8882400642 377.9182251387 Au B1u (5) + 107 86 13.8989000952 378.2082993301 u B3u (3) + 108 58 13.8989000952 378.2082993301 u B2u (2) + 109 131 13.9309775824 379.0811721303 u B1u (5) + 110 179 13.9309775824 379.0811721303 u Au (8) + 111 87 13.9847948403 380.5456141701 u B3u (3) + 112 59 13.9847948403 380.5456141701 u B2u (2) + 113 21 14.0440889633 382.1590892851 Ag Ag (1) + 114 164 14.0503334630 382.3290107588 g B2g (7) + 115 148 14.0503334630 382.3290107588 g B3g (6) + 116 104 14.0690991787 382.8396518443 g B1g (4) + 117 22 14.0690991787 382.8396518443 g Ag (1) + 118 149 14.1004854582 383.6937159284 g B3g (6) + 119 165 14.1004854582 383.6937159284 g B2g (7) + 120 23 14.1446673532 384.8959664140 g Ag (1) + 121 105 14.1446673532 384.8959664140 g B1g (4) + 122 24 16.5345611359 449.9282824198 Ag Ag (1) + 123 150 16.5554561853 450.4968656198 g B3g (6) + 124 166 16.5554561853 450.4968656198 g B2g (7) + 125 106 16.6186014051 452.2151344061 g B1g (4) + 126 25 16.6186014051 452.2151344061 g Ag (1) + 127 26 21.6203147621 588.3186742203 Ag Ag (1) + 128 132 28.5224505189 776.1353365774 Au B1u (5) + 129 60 28.5914835143 778.0138198826 u B2u (2) + 130 88 28.5914835143 778.0138198827 u B3u (3) + 131 27 49.4822109711 1346.4794142150 Ag Ag (1) + 132 151 49.4978767644 1346.9057021219 g B3g (6) + 133 167 49.4978767644 1346.9057021219 g B2g (7) + 134 28 49.5448279817 1348.1833096964 g Ag (1) + 135 107 49.5448279817 1348.1833096964 g B1g (4) + 136 133 57.8246588137 1573.4889609527 Au B1u (5) + 137 89 57.8324106333 1573.6998986893 u B3u (3) + 138 61 57.8324106333 1573.6998986893 u B2u (2) + 139 180 57.8556717071 1574.3328646858 u Au (8) + 140 134 57.8556717071 1574.3328646859 u B1u (5) + 141 62 57.8944593480 1575.3883300548 u B2u (2) + 142 90 57.8944593480 1575.3883300548 u B3u (3) + 143 29 62.9489379018 1712.9276838695 Ag Ag (1) + 144 135 81.7963425272 2225.7916372267 Au B1u (5) + 145 63 81.8434524690 2227.0735639149 u B2u (2) + 146 91 81.8434524690 2227.0735639149 u B3u (3) + 147 30 149.6786830294 4072.9640307205 Ag Ag (1) + 148 152 149.6876501841 4073.2080394045 g B3g (6) + 149 168 149.6876501841 4073.2080394045 g B2g (7) + 150 31 149.7145017461 4073.9387075518 g Ag (1) + 151 108 149.7145017461 4073.9387075518 g B1g (4) + 152 32 169.5115084693 4612.6426476698 Ag Ag (1) + 153 33 208.3330138557 5669.0295149037 Ag Ag (1) + 154 153 208.3356597161 5669.1015124280 g B3g (6) + 155 169 208.3356597161 5669.1015124280 g B2g (7) + 156 34 208.3435976624 5669.3175149264 g Ag (1) + 157 109 208.3435976624 5669.3175149264 g B1g (4) + 158 154 208.3568287891 5669.6775521887 g B3g (6) + 159 170 208.3568287891 5669.6775521888 g B2g (7) + 160 35 208.3753549226 5670.1816739096 g Ag (1) + 161 110 208.3753549226 5670.1816739096 g B1g (4) + 162 136 228.8079433373 6226.1806711177 Au B1u (5) + 163 64 228.8342944650 6226.8977217545 u B2u (2) + 164 92 228.8342944650 6226.8977217545 u B3u (3) + 165 137 235.5322447544 6409.1582150745 Au B1u (5) + 166 65 235.5356595490 6409.2511363605 u B2u (2) + 167 93 235.5356595490 6409.2511363606 u B3u (3) + 168 181 235.5459086201 6409.5300277624 u Au (8) + 169 138 235.5459086201 6409.5300277624 u B1u (5) + 170 66 235.5630064828 6409.9952842608 u B2u (2) + 171 94 235.5630064828 6409.9952842608 u B3u (3) + 172 36 447.3342233489 12172.5830594890 Ag Ag (1) + 173 37 456.0092818137 12408.6434013908 Ag Ag (1) + 174 155 456.0132714296 12408.7519643599 g B3g (6) + 175 171 456.0132714296 12408.7519643599 g B2g (7) + 176 38 456.0252770581 12409.0786541179 g Ag (1) + 177 111 456.0252770581 12409.0786541179 g B1g (4) + 178 139 643.0604437051 17498.5642830325 Au B1u (5) + 179 67 643.0723079488 17498.8871255176 u B2u (2) + 180 95 643.0723079488 17498.8871255176 u B3u (3) + 181 39 1567.7004890275 42659.2990632936 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.28/ 3.90 seconds. +--executable xvscf finished with status 0 in 3.92 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 28610 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 354701 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1814712 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3162072 AO integrals were read. + 4535271 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7384599 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564671 MO integrals (Spin case BBBB) were written to HF2BB. + 19129343 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3207634 1 92 228.8273073 3 + 2 -1.6128489 1 93 235.5301853 3 + 3 -1.1101362 2 94 235.5531669 3 + 4 -1.1101362 3 95 643.0703028 3 + 5 -0.1326558 1 96 0.0577404 4 + 6 0.0542658 1 97 0.5811307 4 + 7 0.0577404 1 98 1.7846589 4 + 8 0.2513358 1 99 1.8013375 4 + 9 0.5811307 1 100 2.0093306 4 + 10 0.5888842 1 101 5.1598863 4 + 11 1.7147477 1 102 5.1928691 4 + 12 1.7791384 1 103 5.8954248 4 + 13 1.7846589 1 104 14.0258706 4 + 14 1.8013375 1 105 14.0760327 4 + 15 2.0093306 1 106 16.5293824 4 + 16 2.0245856 1 107 49.5035785 4 + 17 5.1489095 1 108 149.7007311 4 + 18 5.1598863 1 109 208.3351532 4 + 19 5.1928691 1 110 208.3618751 4 + 20 5.8864749 1 111 456.0216774 4 + 21 5.8954248 1 112 -0.4673106 5 + 22 6.6557131 1 113 -0.0847301 5 + 23 14.0091940 1 114 0.1532570 5 + 24 14.0258706 1 115 0.4924172 5 + 25 14.0760327 1 116 0.4969794 5 + 26 16.4929052 1 117 0.9547150 5 + 27 16.5293824 1 118 1.8836600 5 + 28 21.5779757 1 119 1.8927793 5 + 29 49.4624681 1 120 3.2541008 5 + 30 49.5035785 1 121 4.2818741 5 + 31 62.9293663 1 122 4.2879308 5 + 32 149.6719037 1 123 4.3061788 5 + 33 149.7007311 1 124 5.2539762 5 + 34 169.5038818 1 125 5.2693961 5 + 35 208.3262471 1 126 9.6981492 5 + 36 208.3351532 1 127 11.8058112 5 + 37 208.3618751 1 128 11.8167499 5 + 38 447.3316737 1 129 11.8496615 5 + 39 456.0074717 1 130 13.8443481 5 + 40 456.0216774 1 131 13.8673597 5 + 41 1567.6995774 1 132 28.5050136 5 + 42 -0.0907270 2 133 57.8029256 5 + 43 0.1317420 2 134 57.8240415 5 + 44 0.4935498 2 135 81.7883189 5 + 45 0.5027868 2 136 228.8050197 5 + 46 0.9171301 2 137 235.5273151 5 + 47 1.8859314 2 138 235.5387992 5 + 48 1.9042824 2 139 643.0595731 5 + 49 3.2370048 2 140 0.0550598 6 + 50 4.2833870 2 141 0.5867347 6 + 51 4.2955199 2 142 1.7805153 6 + 52 4.3199423 2 143 1.7915945 6 + 53 5.2578264 2 144 2.0203054 6 + 54 5.2887500 2 145 5.1516522 6 + 55 9.7177553 2 146 5.1736240 6 + 56 11.8085444 2 147 5.8886587 6 + 57 11.8304457 2 148 14.0133611 6 + 58 11.8744396 2 149 14.0467479 6 + 59 13.8500952 2 150 16.5019819 6 + 60 13.8962143 2 151 49.4727524 6 + 61 28.5433148 2 152 149.6791193 6 + 62 57.8082042 2 153 208.3284736 6 + 63 57.8504415 2 154 208.3462866 6 + 64 81.8231661 2 155 456.0110158 6 + 65 228.8273073 2 156 0.0550598 7 + 66 235.5301853 2 157 0.5867347 7 + 67 235.5531669 2 158 1.7805153 7 + 68 643.0703028 2 159 1.7915945 7 + 69 -0.0907270 3 160 2.0203054 7 + 70 0.1317420 3 161 5.1516522 7 + 71 0.4935498 3 162 5.1736240 7 + 72 0.5027868 3 163 5.8886587 7 + 73 0.9171301 3 164 14.0133611 7 + 74 1.8859314 3 165 14.0467479 7 + 75 1.9042824 3 166 16.5019819 7 + 76 3.2370048 3 167 49.4727524 7 + 77 4.2833870 3 168 149.6791193 7 + 78 4.2955199 3 169 208.3284736 7 + 79 4.3199423 3 170 208.3462866 7 + 80 5.2578264 3 171 456.0110158 7 + 81 5.2887500 3 172 0.4969794 8 + 82 9.7177553 3 173 1.8927793 8 + 83 11.8085444 3 174 4.2879308 8 + 84 11.8304457 3 175 4.3061788 8 + 85 11.8744396 3 176 5.2693961 8 + 86 13.8500952 3 177 11.8167499 8 + 87 13.8962143 3 178 11.8496615 8 + 88 28.5433148 3 179 13.8673597 8 + 89 57.8082042 3 180 57.8240415 8 + 90 57.8504415 3 181 235.5387992 8 + 91 81.8231661 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2485880 1 92 228.8342945 3 + 2 -1.3120148 1 93 235.5356595 3 + 3 -0.1238576 1 94 235.5630065 3 + 4 0.0582804 1 95 643.0723079 3 + 5 0.0673712 1 96 0.0673712 4 + 6 0.2781214 1 97 0.6475231 4 + 7 0.6164155 1 98 1.7920157 4 + 8 0.6475231 1 99 1.8129048 4 + 9 1.7759365 1 100 2.1436007 4 + 10 1.7851574 1 101 5.1869636 4 + 11 1.7920157 1 102 5.2357088 4 + 12 1.8129048 1 103 6.0296916 4 + 13 2.0822589 1 104 14.0690992 4 + 14 2.1436007 1 105 14.1446674 4 + 15 5.1709108 1 106 16.6186014 4 + 16 5.1869636 1 107 49.5448280 4 + 17 5.2357088 1 108 149.7145017 4 + 18 5.9469624 1 109 208.3435977 4 + 19 6.0296916 1 110 208.3753549 4 + 20 6.7221243 1 111 456.0252771 4 + 21 14.0440890 1 112 -0.3983392 5 + 22 14.0690992 1 113 -0.0809122 5 + 23 14.1446674 1 114 0.1643326 5 + 24 16.5345611 1 115 0.4952979 5 + 25 16.6186014 1 116 0.5011589 5 + 26 21.6203148 1 117 0.9770978 5 + 27 49.4822110 1 118 1.9035433 5 + 28 49.5448280 1 119 1.9218163 5 + 29 62.9489379 1 120 3.2839333 5 + 30 149.6786830 1 121 4.2910390 5 + 31 149.7145017 1 122 4.2984516 5 + 32 169.5115085 1 123 4.3208120 5 + 33 208.3330139 1 124 5.2953045 5 + 34 208.3435977 1 125 5.3295509 5 + 35 208.3753549 1 126 9.7257129 5 + 36 447.3342233 1 127 11.8285421 5 + 37 456.0092818 1 128 11.8428868 5 + 38 456.0252771 1 129 11.8861027 5 + 39 1567.7004890 1 130 13.8882401 5 + 40 -0.3317084 2 131 13.9309776 5 + 41 -0.0730576 2 132 28.5224505 5 + 42 0.1850282 2 133 57.8246588 5 + 43 0.4967580 2 134 57.8556717 5 + 44 0.5086054 2 135 81.7963425 5 + 45 1.0197984 2 136 228.8079433 5 + 46 1.9080953 2 137 235.5322448 5 + 47 1.9449978 2 138 235.5459086 5 + 48 3.3502047 2 139 643.0604437 5 + 49 4.2928903 2 140 0.0605685 6 + 50 4.3077459 2 141 0.6242871 6 + 51 4.3377064 2 142 1.7868661 6 + 52 5.3038344 2 143 1.8006608 6 + 53 5.3729229 2 144 2.0975693 6 + 54 9.8042043 2 145 5.1749161 6 + 55 11.8321255 2 146 5.2071588 6 + 56 11.8608600 2 147 5.9674447 6 + 57 11.9186978 2 148 14.0503335 6 + 58 13.8989001 2 149 14.1004855 6 + 59 13.9847948 2 150 16.5554562 6 + 60 28.5914835 2 151 49.4978768 6 + 61 57.8324106 2 152 149.6876502 6 + 62 57.8944593 2 153 208.3356597 6 + 63 81.8434525 2 154 208.3568288 6 + 64 228.8342945 2 155 456.0132714 6 + 65 235.5356595 2 156 0.0605685 7 + 66 235.5630065 2 157 0.6242871 7 + 67 643.0723079 2 158 1.7868661 7 + 68 -0.3317084 3 159 1.8006608 7 + 69 -0.0730576 3 160 2.0975693 7 + 70 0.1850282 3 161 5.1749161 7 + 71 0.4967580 3 162 5.2071588 7 + 72 0.5086054 3 163 5.9674447 7 + 73 1.0197984 3 164 14.0503335 7 + 74 1.9080953 3 165 14.1004855 7 + 75 1.9449978 3 166 16.5554562 7 + 76 3.3502047 3 167 49.4978768 7 + 77 4.2928903 3 168 149.6876502 7 + 78 4.3077459 3 169 208.3356597 7 + 79 4.3377064 3 170 208.3568288 7 + 80 5.3038344 3 171 456.0132714 7 + 81 5.3729229 3 172 0.5011589 8 + 82 9.8042043 3 173 1.9218163 8 + 83 11.8321255 3 174 4.2984516 8 + 84 11.8608600 3 175 4.3208120 8 + 85 11.9186978 3 176 5.3295509 8 + 86 13.8989001 3 177 11.8428868 8 + 87 13.9847948 3 178 11.8861027 8 + 88 28.5914835 3 179 13.9309776 8 + 89 57.8324106 3 180 57.8556717 8 + 90 57.8944593 3 181 235.5459086 8 + 91 81.8434525 3 +------------------------------------------------------------------------ + -16.3207634201182 -1.61284893392170 -1.11013615969336 + -1.11013615969335 -0.132655838655918 5.426578895051817E-002 + 5.774035968701116E-002 0.251335794963636 0.581130696731167 + 0.588884248543854 1.71474766836702 1.77913840030277 + 1.78465890034874 1.80133747601767 2.00933062546010 + 2.02458556461565 5.14890948056669 5.15988626734547 + 5.19286905595940 5.88647490199338 5.89542484837738 + 6.65571312385014 14.0091940399573 14.0258706435003 + 14.0760326990914 16.4929052193932 16.5293823827970 + 21.5779757229584 49.4624681297934 49.5035784950502 + 62.9293662744778 149.671903711870 149.700731069360 + 169.503881775676 208.326247102456 208.335153163205 + 208.361875065278 447.331673677966 456.007471713475 + 456.021677417449 1567.69957740441 -9.072696627482030E-002 + 0.131742023737135 0.493549818997892 0.502786787215386 + 0.917130144917613 1.88593141202283 1.90428235479198 + 3.23700484159278 4.28338704835122 4.29551987905460 + 4.31994230918511 5.25782635163900 5.28875004087666 + 9.71775529249989 11.8085443661968 11.8304457052155 + 11.8744396117859 13.8500952262154 13.8962143432843 + 28.5433148234430 57.8082042334615 57.8504414932575 + 81.8231661063678 228.827307328122 235.530185345521 + 235.553166947435 643.070302835436 -9.072696627480947E-002 + 0.131742023737176 0.493549818997879 0.502786787215390 + 0.917130144917641 1.88593141202285 1.90428235479199 + 3.23700484159284 4.28338704835123 4.29551987905461 + 4.31994230918512 5.25782635163900 5.28875004087664 + 9.71775529249899 11.8085443661968 11.8304457052156 + 11.8744396117859 13.8500952262153 13.8962143432843 + 28.5433148234427 57.8082042334615 57.8504414932577 + 81.8231661063678 228.827307328123 235.530185345522 + 235.553166947435 643.070302835440 5.774035968701834E-002 + 0.581130696731177 1.78465890034873 1.80133747601771 + 2.00933062546004 5.15988626734549 5.19286905595945 + 5.89542484837729 14.0258706435003 14.0760326990914 + 16.5293823827971 49.5035784950502 149.700731069359 + 208.335153163206 208.361875065277 456.021677417450 + -0.467310570464279 -8.473007854419672E-002 0.153256991942122 + 0.492417185401932 0.496979353706554 0.954715003360533 + 1.88366004142480 1.89277926071642 3.25410075771042 + 4.28187408610787 4.28793078197188 4.30617883419962 + 5.25397623580129 5.26939605355557 9.69814917255035 + 11.8058111504734 11.8167499408042 11.8496615392248 + 13.8443480714376 13.8673596903863 28.5050136061385 + 57.8029255782150 57.8240415376297 81.7883188642865 + 228.805019691728 235.527315137883 235.538799246775 + 643.059573053652 5.505981210572483E-002 0.586734707026010 + 1.78051529795800 1.79159448951490 2.02030536649901 + 5.15165220891412 5.17362400332583 5.88865874318047 + 14.0133610502060 14.0467478979351 16.5019818576221 + 49.4727524075068 149.679119341800 208.328473559531 + 208.346286610899 456.011015770736 5.505981210574414E-002 + 0.586734707026021 1.78051529795800 1.79159448951491 + 2.02030536649899 5.15165220891415 5.17362400332584 + 5.88865874318052 14.0133610502060 14.0467478979351 + 16.5019818576222 49.4727524075069 149.679119341802 + 208.328473559532 208.346286610900 456.011015770736 + 0.496979353706555 1.89277926071643 4.28793078197185 + 4.30617883419963 5.26939605355561 11.8167499408042 + 11.8496615392248 13.8673596903864 57.8240415376289 + 235.538799246775 + -16.2485879963415 -1.31201482364755 -0.123857569939206 + 5.828043369731035E-002 6.737121798793956E-002 0.278121413925933 + 0.616415484537387 0.647523100239753 1.77593651244156 + 1.78515737882459 1.79201570043239 1.81290476220087 + 2.08225892424613 2.14360068852381 5.17091082004090 + 5.18696355416616 5.23570882593049 5.94696237245878 + 6.02969164079257 6.72212431099979 14.0440889633384 + 14.0690991787023 14.1446673532224 16.5345611359033 + 16.6186014051052 21.6203147621032 49.4822109711252 + 49.5448279816761 62.9489379018293 149.678683029414 + 149.714501746052 169.511508469275 208.333013855652 + 208.343597662382 208.375354922586 447.334223348932 + 456.009281813682 456.025277058054 1567.70048902745 + -0.331708394370802 -7.305762467391022E-002 0.185028162560654 + 0.496757966286464 0.508605431036654 1.01979844094515 + 1.90809526050634 1.94499779498299 3.35020473000533 + 4.29289026893330 4.30774586918531 4.33770640311599 + 5.30383439514680 5.37292292515089 9.80420427965513 + 11.8321254799007 11.8608600030496 11.9186978480632 + 13.8989000952499 13.9847948403131 28.5914835143082 + 57.8324106333118 57.8944593480237 81.8434524690454 + 228.834294464960 235.535659549031 235.563006482823 + 643.072307948796 -0.331708394370805 -7.305762467390647E-002 + 0.185028162560614 0.496757966286460 0.508605431036655 + 1.01979844094513 1.90809526050634 1.94499779498300 + 3.35020473000532 4.29289026893331 4.30774586918531 + 4.33770640311597 5.30383439514678 5.37292292515087 + 9.80420427965636 11.8321254799007 11.8608600030496 + 11.9186978480633 13.8989000952498 13.9847948403130 + 28.5914835143121 57.8324106333115 57.8944593480239 + 81.8434524690470 228.834294464961 235.535659549031 + 235.563006482823 643.072307948799 6.737121798792074E-002 + 0.647523100239738 1.79201570043238 1.81290476220091 + 2.14360068852375 5.18696355416616 5.23570882593053 + 6.02969164079250 14.0690991787022 14.1446673532224 + 16.6186014051051 49.5448279816763 149.714501746052 + 208.343597662383 208.375354922587 456.025277058054 + -0.398339176636005 -8.091215526305601E-002 0.164332607007518 + 0.495297875149925 0.501158851104940 0.977097843730685 + 1.90354331984373 1.92181633018381 3.28393334490678 + 4.29103898964811 4.29845162251890 4.32081195506650 + 5.29530445676311 5.32955085481347 9.72571291195534 + 11.8285420991019 11.8428868138349 11.8861026580170 + 13.8882400642186 13.9309775823566 28.5224505189026 + 57.8246588136606 57.8556717070791 81.7963425272479 + 228.807943337336 235.532244754396 235.545908620083 + 643.060443705059 6.056853910540469E-002 0.624287139882741 + 1.78686611667276 1.80066078891440 2.09756929204993 + 5.17491607976785 5.20715878969925 5.96744472215160 + 14.0503334629715 14.1004854581699 16.5554561852876 + 49.4978767643964 149.687650184096 208.335659716145 + 208.356828789114 456.013271429630 6.056853910537814E-002 + 0.624287139882729 1.78686611667276 1.80066078891441 + 2.09756929204995 5.17491607976787 5.20715878969929 + 5.96744472215161 14.0503334629714 14.1004854581700 + 16.5554561852876 49.4978767643966 149.687650184097 + 208.335659716147 208.356828789115 456.013271429630 + 0.501158851104945 1.92181633018382 4.29845162251887 + 4.32081195506651 5.32955085481353 11.8428868138350 + 11.8861026580170 13.9309775823567 57.8556717070786 + 235.545908620082 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.90/ 430.29 seconds. +--executable xvtran finished with status 0 in 430.32 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 28610 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 15647652 + PPPH 1425136 + PPHH 33817 + PHPH 21653 + PHHH 1154 + HHHH 22 + + TOTAL 17129434 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16366992 + PPPH 745704 + PPHH 9357 + PHPH 7152 + PHHH 222 + HHHH 6 + + TOTAL 17129433 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 31990355 + PPPH1H 1458176 + PPPH2H 729000 + PPHH 34656 + PHPH1P 6984 + PHPH2P 22200 + PHHH1P 384 + PHHH2P 626 + HHHH 15 + + TOTAL 34242396 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.887991206724 a.u. + E2(AA) = -0.018524480729 a.u. + E2(BB) = -0.001078603666 a.u. + E2(AB) = -0.118029205985 a.u. + E2(SINGLE) = -0.004245813669 a.u. + E2(TOT) = -0.137632290380 a.u. + Total MP2 energy = -54.029869310773 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 97 9]-0.01192 [ 4 3 73 46]-0.01158 [ 4 3 100 15]-0.01135 +[ 4 2 157 112] 0.01088 [ 3 2 141 112] 0.01088 [ 4 3 100 9] 0.00989 +[ 4 3 97 15] 0.00989 [ 3 2 144 112]-0.00981 [ 4 2 160 112]-0.00981 +[ 4 3 70 46]-0.00893 [ 4 3 73 43]-0.00893 [ 4 3 70 43]-0.00779 +[ 4 3 76 46] 0.00674 [ 4 3 73 49] 0.00674 [ 3 2 46 11] 0.00669 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12164 symmetry allowed elements): 0.0537659687. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00168 [ 2 1 82 68] 0.00160 [ 2 1 54 40] 0.00160 +[ 2 1 120 112]-0.00136 [ 2 1 48 40]-0.00131 [ 2 1 76 68]-0.00131 +[ 2 1 82 73] 0.00104 [ 2 1 54 45] 0.00104 [ 2 1 126 117] 0.00101 +[ 2 1 132 112]-0.00085 [ 2 1 82 70] 0.00084 [ 2 1 54 42] 0.00084 +[ 2 1 60 40]-0.00081 [ 2 1 88 68]-0.00081 [ 2 1 82 76]-0.00080 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0057813889. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 112 112]-0.06316 [ 4 2 157 112] 0.02053 [ 3 2 141 112] 0.02053 +[ 4 2 9 68]-0.02003 [ 4 2 97 40] 0.02003 [ 3 2 9 40] 0.02003 +[ 3 2 97 68] 0.02003 [ 3 2 144 112]-0.01912 [ 4 2 160 112]-0.01912 +[ 4 2 100 40]-0.01821 [ 3 2 15 40]-0.01821 [ 3 2 100 68]-0.01821 +[ 4 2 15 68] 0.01821 [ 2 2 112 114]-0.01668 [ 2 2 114 112]-0.01388 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 34656 symmetry allowed elements): 0.1330073859. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.05/ 133.57 seconds. +--executable xintprc finished with status 0 in 133.61 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 28610 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.141935394801 a.u. + The total correlation energy is -0.154822488382 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.25124838E-01. + Largest element of DIIS residual : -0.25124838E-01. + The total correlation energy is -0.158597585431 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.12888481E-01. + Largest element of DIIS residual : -0.54222968E-02. + The total correlation energy is -0.160827118972 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29192702E-02. + Largest element of DIIS residual : 0.61506363E-03. + The total correlation energy is -0.161190451776 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.38567526E-03. + Largest element of DIIS residual : -0.86075524E-04. + The total correlation energy is -0.161217026156 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.24823994E-04. + Largest element of DIIS residual : -0.16254020E-04. + The total correlation energy is -0.161215549226 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.76174997E-05. + Largest element of DIIS residual : -0.68987977E-05. + The total correlation energy is -0.161215742839 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.20944466E-05. + Largest element of DIIS residual : -0.12960909E-05. + The total correlation energy is -0.161215890087 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.63556906E-06. + Largest element of DIIS residual : -0.36032734E-06. + The total correlation energy is -0.161215870319 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.22206532E-06. + Largest element of DIIS residual : 0.15573605E-06. + The total correlation energy is -0.161215847991 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.79023857E-07. + Largest element of DIIS residual : 0.59063305E-07. + The total correlation energy is -0.161215840201 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.31799880E-07. + Largest element of DIIS residual : 0.16166236E-07. + The total correlation energy is -0.161215837412 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.85447623E-08. + Largest element of DIIS residual : 0.26715243E-08. + The total correlation energy is -0.161215836677 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.15374644E-08. + Largest element of DIIS residual : 0.68443737E-09. + The total correlation energy is -0.161215836521 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.37905064E-09. + Largest element of DIIS residual : 0.17528378E-09. + The total correlation energy is -0.161215836464 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.87756269E-10. + Largest element of DIIS residual : 0.67339727E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.161215836454 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01760 [ 2 5 ]-0.01388 [ 2 11 ]-0.01075 +[ 2 10 ]-0.01038 [ 2 16 ] 0.01024 [ 2 6 ] 0.00438 +[ 2 20 ]-0.00386 [ 3 46 ] 0.00303 [ 4 73 ] 0.00303 +[ 4 76 ]-0.00174 [ 3 49 ]-0.00174 [ 4 70 ] 0.00171 +[ 3 43 ] 0.00171 [ 1 11 ]-0.00129 [ 1 22 ] 0.00104 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 128 symmetry allowed elements): 0.0300381672. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 73 46]-0.01414 [ 4 3 97 9]-0.01217 [ 4 3 100 15]-0.01180 +[ 4 3 73 43]-0.01104 [ 4 3 70 46]-0.01104 [ 4 2 157 112] 0.01090 +[ 3 2 141 112] 0.01090 [ 4 3 100 9] 0.01031 [ 4 3 97 15] 0.01031 +[ 4 3 70 43]-0.00947 [ 3 2 144 112]-0.00906 [ 4 2 160 112]-0.00906 +[ 3 2 46 11] 0.00803 [ 4 2 73 11] 0.00803 [ 4 3 76 46] 0.00797 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12164 symmetry allowed elements): 0.0587481983. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02355 [ 2 13 ]-0.02038 [ 2 6 ]-0.01123 +[ 2 4 ]-0.01120 [ 2 3 ] 0.01013 [ 2 18 ] 0.00670 +[ 2 9 ] 0.00385 [ 1 18 ] 0.00076 [ 1 9 ] 0.00068 +[ 2 20 ] 0.00067 [ 1 13 ]-0.00066 [ 2 24 ]-0.00062 +[ 1 20 ]-0.00059 [ 1 24 ]-0.00048 [ 1 6 ]-0.00046 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 74 symmetry allowed elements): 0.0372472856. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 82 68] 0.00154 [ 2 1 54 40] 0.00154 [ 2 1 126 112] 0.00148 +[ 2 1 48 40]-0.00123 [ 2 1 76 68]-0.00123 [ 2 1 120 112]-0.00110 +[ 2 1 54 45] 0.00102 [ 2 1 82 73] 0.00102 [ 2 1 126 117] 0.00100 +[ 2 1 126 120]-0.00082 [ 2 1 82 70] 0.00081 [ 2 1 54 42] 0.00081 +[ 2 1 82 76]-0.00080 [ 2 1 54 48]-0.00080 [ 2 1 132 112]-0.00079 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0055025945. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 112 112]-0.11544 [ 2 2 112 114]-0.02890 [ 4 2 157 112] 0.02739 +[ 3 2 141 112] 0.02739 [ 4 2 9 68]-0.02639 [ 3 2 9 40] 0.02639 +[ 4 2 97 40] 0.02639 [ 3 2 97 68] 0.02639 [ 2 2 114 112]-0.02485 +[ 3 2 144 112]-0.02356 [ 4 2 160 112]-0.02356 [ 2 2 112 113]-0.02215 +[ 4 2 100 40]-0.02211 [ 3 2 100 68]-0.02211 [ 3 2 15 40]-0.02211 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 34656 symmetry allowed elements): 0.1888115983. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.141935394801 -54.029926601525 DIIS + 1 -0.154822488382 -54.042813695106 DIIS + 2 -0.158597585431 -54.046588792155 DIIS + 3 -0.160827118972 -54.048818325696 DIIS + 4 -0.161190451776 -54.049181658499 DIIS + 5 -0.161217026156 -54.049208232880 DIIS + 6 -0.161215549226 -54.049206755950 DIIS + 7 -0.161215742839 -54.049206949563 DIIS + 8 -0.161215890087 -54.049207096811 DIIS + 9 -0.161215870319 -54.049207077043 DIIS + 10 -0.161215847991 -54.049207054715 DIIS + 11 -0.161215840201 -54.049207046925 DIIS + 12 -0.161215837412 -54.049207044136 DIIS + 13 -0.161215836677 -54.049207043401 DIIS + 14 -0.161215836521 -54.049207043245 DIIS + 15 -0.161215836454 -54.049207043178 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028765200542 + @TRPS2-I, E4ST B 0.000006867573992 + E(CCSD) = -54.049207043178 + E(CCSD(T)) = -54.051589266795 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.65/ 10.67 seconds. +--executable xvcc finished with status 0 in 10.70 seconds (walltime). + The final electronic energy is -54.051589266794892 a.u. + This computation required 657.09 seconds (walltime). diff --git a/N+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDT.txt b/N+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDT.txt new file mode 100644 index 0000000..7bdf970 --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDT.txt @@ -0,0 +1,2217 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra129 + Sun 24 Mar 2024 03:38:24 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV6Z-EMOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 279 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 0.41 seconds. +--executable xjoda finished with status 0 in 0.48 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 22 13 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 246.262000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.187000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 62.6260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.5810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.9260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 16 12 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.14800000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.969600000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.439900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.197800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.603000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 270.142000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 123.465000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 56.4280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 25.7900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.7870000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 10 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 199.920000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 87.1110000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 37.9570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.5390000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 105.346000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.5300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 13.3700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 67.1880000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 52.0500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 1.1714440624 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 2 + : 3.7623155081 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : P + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 9.9907394657 + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.18/ 0.18 SECONDS. + @TWOEL-I, 1840768 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17046861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 9616124 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 42389562 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 70893315. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 267.42/ 267.79 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 267.62/ 268.00 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 268.04 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.10 seconds. +--executable xvmol2ja finished with status 0 in 0.14 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 279 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 59 + 2 40 + 3 40 + 4 28 + 5 40 + 6 28 + 7 28 + 8 16 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 5506270 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 42 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.666413436985728 0.9411126112D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.790050046958768 0.5087271828D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852168144396039 0.1570172832D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887213291595749 0.7315123586D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.888029130425572 0.1400163831D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.888058830951273 0.2496855662D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.888060616330087 0.7433280315D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.888060887003320 0.1890558449D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.888060887391013 0.7331873313D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.888060887400584 0.1956161648D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.888060887401437 0.3952943742D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.888060887401281 0.1812341405D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.888060887401402 0.1758018342D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.888060887401416 0.1539122441D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.888060887401139 0.1465139121D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3207329115 -444.1097206235 Ag Ag (1) + 2 2 -1.6128378037 -43.8875478376 Ag Ag (1) + 3 60 -1.1101372023 -30.2083690373 u B2u (2) + 4 100 -1.1101372023 -30.2083690373 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 168 -0.4672991917 -12.7158574674 Au B1u (5) + 6 3 -0.1366748433 -3.7191115612 Ag Ag (1) + 7 101 -0.0939323630 -2.5560295420 u B3u (3) + 8 61 -0.0939323630 -2.5560295420 u B2u (2) + 9 169 -0.0888085699 -2.4166040458 Au B1u (5) + 10 4 0.0357121966 0.9717782749 Ag Ag (1) + 11 236 0.0365121818 0.9935469779 g B2g (7) + 12 208 0.0365121818 0.9935469779 g B3g (6) + 13 140 0.0391171647 1.0644321653 g B1g (4) + 14 5 0.0391171647 1.0644321653 g Ag (1) + 15 102 0.0723023057 1.9674457621 u B3u (3) + 16 62 0.0723023057 1.9674457621 u B2u (2) + 17 170 0.0877101526 2.3867145898 Au B1u (5) + 18 6 0.1641617350 4.4670679115 Ag Ag (1) + 19 171 0.3570431423 9.7156378362 Au B1u (5) + 20 63 0.3579194448 9.7394832379 u B2u (2) + 21 103 0.3579194448 9.7394832379 u B3u (3) + 22 264 0.3605638831 9.8114420635 u Au (8) + 23 172 0.3605638831 9.8114420635 u B1u (5) + 24 64 0.3650301632 9.9329757242 u B2u (2) + 25 104 0.3650301632 9.9329757242 u B3u (3) + 26 141 0.4771946658 12.9851270084 g B1g (4) + 27 7 0.4771946658 12.9851270084 g Ag (1) + 28 209 0.4805332346 13.0759740819 g B3g (6) + 29 237 0.4805332346 13.0759740819 g B2g (7) + 30 8 0.4818316858 13.1113067352 Ag Ag (1) + 31 65 0.5939963227 16.1634616761 u B2u (2) + 32 105 0.5939963227 16.1634616761 u B3u (3) + 33 173 0.6250467709 17.0083873260 Au B1u (5) + 34 9 1.1542137925 31.4077540340 Ag Ag (1) + 35 10 1.2962811577 35.2736035776 Ag Ag (1) + 36 210 1.2973109878 35.3016266792 g B3g (6) + 37 238 1.2973109878 35.3016266792 g B2g (7) + 38 11 1.3004099718 35.3859543189 g Ag (1) + 39 142 1.3004099718 35.3859543189 g B1g (4) + 40 211 1.3056010516 35.5272107832 g B3g (6) + 41 239 1.3056010516 35.5272107832 g B2g (7) + 42 12 1.3129072418 35.7260223255 g Ag (1) + 43 143 1.3129072418 35.7260223255 g B1g (4) + 44 174 1.4220863799 38.6969377108 Au B1u (5) + 45 106 1.4240190165 38.7495274261 u B3u (3) + 46 66 1.4240190165 38.7495274261 u B2u (2) + 47 175 1.4298216593 38.9074253639 u B1u (5) + 48 265 1.4298216593 38.9074253639 u Au (8) + 49 67 1.4395252805 39.1714743208 u B2u (2) + 50 107 1.4395252805 39.1714743208 u B3u (3) + 51 13 1.5646377078 42.5759565492 g Ag (1) + 52 144 1.5646377078 42.5759565492 g B1g (4) + 53 212 1.5745483660 42.8456392686 g B3g (6) + 54 240 1.5745483660 42.8456392686 g B2g (7) + 55 14 1.5782094219 42.9452616649 Ag Ag (1) + 56 68 1.9997668288 54.4164218891 u B2u (2) + 57 108 1.9997668288 54.4164218891 u B3u (3) + 58 176 2.0243488808 55.0853335312 Au B1u (5) + 59 177 3.0491432484 82.9714059734 Au B1u (5) + 60 69 3.0502428656 83.0013280795 u B2u (2) + 61 109 3.0502428656 83.0013280795 u B3u (3) + 62 178 3.0535456442 83.0912012529 u B1u (5) + 63 266 3.0535456442 83.0912012529 u Au (8) + 64 70 3.0590634229 83.2413476442 u B2u (2) + 65 110 3.0590634229 83.2413476442 u B3u (3) + 66 179 3.0668161375 83.4523097348 B1u (5) + 67 267 3.0668161375 83.4523097348 Au (8) + 68 71 3.0768321403 83.7248590283 u B2u (2) + 69 111 3.0768321403 83.7248590283 u B3u (3) + 70 180 3.7327460853 101.5731848610 Au B1u (5) + 71 112 3.7358899593 101.6587340236 u B3u (3) + 72 72 3.7358899593 101.6587340236 u B2u (2) + 73 181 3.7453174253 101.9152684149 u B1u (5) + 74 268 3.7453174253 101.9152684149 u Au (8) + 75 113 3.7610299487 102.3428279124 u B3u (3) + 76 73 3.7610299487 102.3428279124 u B2u (2) + 77 15 3.8821549454 105.6388066363 Ag Ag (1) + 78 213 3.8844373444 105.7009138726 g B3g (6) + 79 241 3.8844373444 105.7009138726 g B2g (7) + 80 16 3.8912852132 105.8872538560 g Ag (1) + 81 145 3.8912852132 105.8872538560 g B1g (4) + 82 214 3.9026923968 106.1976591013 g B3g (6) + 83 242 3.9026923968 106.1976591013 g B2g (7) + 84 17 3.9186112627 106.6308334649 g Ag (1) + 85 146 3.9186112627 106.6308334649 g B1g (4) + 86 18 4.0980985994 111.5149321982 Ag Ag (1) + 87 243 4.2185918505 114.7937202509 g B2g (7) + 88 215 4.2185918505 114.7937202509 g B3g (6) + 89 19 4.2186165911 114.7943934773 Ag Ag (1) + 90 20 4.2203249581 114.8408805069 g Ag (1) + 91 147 4.2203249581 114.8408805070 g B1g (4) + 92 182 5.4603941644 148.5848791217 Au B1u (5) + 93 74 5.4659315217 148.7355582750 u B2u (2) + 94 114 5.4659315217 148.7355582750 u B3u (3) + 95 21 6.7318690964 183.1834709815 Ag Ag (1) + 96 216 6.7331305079 183.2177957322 g B3g (6) + 97 244 6.7331305079 183.2177957322 g B2g (7) + 98 22 6.7369174872 183.3208446771 g Ag (1) + 99 148 6.7369174872 183.3208446771 g B1g (4) + 100 245 6.7432382977 183.4928426768 g B2g (7) + 101 217 6.7432382977 183.4928426768 g B3g (6) + 102 23 6.7521068089 183.7341671357 g Ag (1) + 103 149 6.7521068089 183.7341671357 g B1g (4) + 104 246 6.7635426451 184.0453520572 XXXX XXXX (7) + 105 218 6.7635426451 184.0453520572 XXXX XXXX (6) + 106 24 6.7775714018 184.4270939353 XXXX XXXX (1) + 107 150 6.7775714018 184.4270939353 XXXX XXXX (4) + 108 183 7.8459143648 213.4981839032 Au B1u (5) + 109 115 7.8480712687 213.5568762430 u B3u (3) + 110 75 7.8480712687 213.5568762430 u B2u (2) + 111 184 7.8545479574 213.7331159037 u B1u (5) + 112 269 7.8545479574 213.7331159037 u Au (8) + 113 76 7.8653623979 214.0273917901 u B2u (2) + 114 116 7.8653623979 214.0273917901 u B3u (3) + 115 185 7.8805446554 214.4405220183 B1u (5) + 116 270 7.8805446554 214.4405220183 Au (8) + 117 117 7.9001370727 214.9736587983 u B3u (3) + 118 77 7.9001370727 214.9736587983 u B2u (2) + 119 186 8.7211049256 237.3133298022 Au B1u (5) + 120 118 8.7262003771 237.4519840865 u B3u (3) + 121 78 8.7262003771 237.4519840865 u B2u (2) + 122 271 8.7414928036 237.8681121670 u Au (8) + 123 187 8.7414928036 237.8681121670 u B1u (5) + 124 119 8.7670085094 238.5624298209 u B3u (3) + 125 79 8.7670085094 238.5624298209 u B2u (2) + 126 25 9.6121974899 261.5611912132 Ag Ag (1) + 127 247 9.6159278735 261.6627001121 g B2g (7) + 128 219 9.6159278735 261.6627001121 g B3g (6) + 129 26 9.6271129372 261.9670611685 g Ag (1) + 130 151 9.6271129372 261.9670611685 g B1g (4) + 131 248 9.6457329258 262.4737368176 g B2g (7) + 132 220 9.6457329258 262.4737368176 g B3g (6) + 133 27 9.6717510051 263.1817247494 g Ag (1) + 134 152 9.6717510051 263.1817247494 g B1g (4) + 135 28 10.5892365018 288.1477743643 Ag Ag (1) + 136 249 10.5967555552 288.3523782075 g B2g (7) + 137 221 10.5967555552 288.3523782075 g B3g (6) + 138 29 10.6195787522 288.9734289727 g Ag (1) + 139 153 10.6195787522 288.9734289727 g B1g (4) + 140 30 12.4404195495 338.5210260172 Ag Ag (1) + 141 188 13.9304197136 379.0659917500 Au B1u (5) + 142 80 13.9646792737 379.9982417737 u B2u (2) + 143 120 13.9646792737 379.9982417737 u B3u (3) + 144 31 16.7180943416 454.9224748462 Ag Ag (1) + 145 222 16.7202474398 454.9810636263 g B3g (6) + 146 250 16.7202474398 454.9810636263 g B2g (7) + 147 32 16.7267101263 455.1569222666 g Ag (1) + 148 154 16.7267101263 455.1569222666 g B1g (4) + 149 223 16.7374925988 455.4503282612 g B3g (6) + 150 251 16.7374925988 455.4503282612 g B2g (7) + 151 33 16.7526119269 455.8617460952 g Ag (1) + 152 155 16.7526119269 455.8617460952 g B1g (4) + 153 224 16.7720921639 456.3918302930 XXXX XXXX (6) + 154 252 16.7720921639 456.3918302930 XXXX XXXX (7) + 155 34 16.7959645080 457.0414298007 XXXX XXXX (1) + 156 156 16.7959645080 457.0414298007 XXXX XXXX (4) + 157 189 19.5949487172 533.2056622463 Au B1u (5) + 158 81 19.5981779970 533.2935354168 u B2u (2) + 159 121 19.5981779970 533.2935354168 u B3u (3) + 160 272 19.6078668498 533.5571825058 u Au (8) + 161 190 19.6078668498 533.5571825058 u B1u (5) + 162 82 19.6240192898 533.9967127451 u B2u (2) + 163 122 19.6240192898 533.9967127451 u B3u (3) + 164 191 19.6466448923 534.6123866871 B1u (5) + 165 273 19.6466448923 534.6123866871 Au (8) + 166 83 19.6757620642 535.4047052155 u B2u (2) + 167 123 19.6757620642 535.4047052155 u B3u (3) + 168 192 20.0236571127 544.8714107645 Au B1u (5) + 169 124 20.0302698610 545.0513527924 u B3u (3) + 170 84 20.0302698610 545.0513527924 u B2u (2) + 171 193 20.0501286703 545.5917384682 u B1u (5) + 172 274 20.0501286703 545.5917384682 u Au (8) + 173 125 20.0832968589 546.4942907630 u B3u (3) + 174 85 20.0832968589 546.4942907630 u B2u (2) + 175 35 23.2271311756 632.0423717019 Ag Ag (1) + 176 225 23.2317645252 632.1684515540 g B3g (6) + 177 253 23.2317645252 632.1684515540 g B2g (7) + 178 36 23.2456691931 632.5468168038 g Ag (1) + 179 157 23.2456691931 632.5468168038 g B1g (4) + 180 226 23.2688590382 633.1778445694 g B3g (6) + 181 254 23.2688590382 633.1778445694 g B2g (7) + 182 37 23.3013572134 634.0621648733 g Ag (1) + 183 158 23.3013572134 634.0621648733 g B1g (4) + 184 38 26.1603296701 711.8587605226 Ag Ag (1) + 185 255 26.1721750094 712.1810885925 g B2g (7) + 186 227 26.1721750094 712.1810885925 g B3g (6) + 187 39 26.2078087608 713.1507322636 g Ag (1) + 188 159 26.2078087608 713.1507322636 g B1g (4) + 189 40 34.1582957630 929.4944822969 Ag Ag (1) + 190 194 35.2118009876 958.1618168788 Au B1u (5) + 191 86 35.2571672548 959.3962957687 u B2u (2) + 192 126 35.2571672548 959.3962957687 u B3u (3) + 193 195 58.3953579580 1589.0184741749 Au B1u (5) + 194 87 58.4013541714 1589.1816394374 u B2u (2) + 195 127 58.4013541714 1589.1816394374 u B3u (3) + 196 196 58.4193447637 1589.6711883407 u B1u (5) + 197 275 58.4193447637 1589.6711883407 u Au (8) + 198 128 58.4493357100 1590.4872834789 u B3u (3) + 199 88 58.4493357100 1590.4872834789 u B2u (2) + 200 41 65.3285540548 1777.6803313536 Ag Ag (1) + 201 256 65.3399725031 1777.9910431275 g B2g (7) + 202 228 65.3399725031 1777.9910431275 g B3g (6) + 203 42 65.3742268836 1778.9231522069 g Ag (1) + 204 160 65.3742268836 1778.9231522069 g B1g (4) + 205 43 85.1047287070 2315.8174019985 Ag Ag (1) + 206 197 86.7915750309 2361.7188240558 Au B1u (5) + 207 89 86.8320095374 2362.8191029140 u B2u (2) + 208 129 86.8320095374 2362.8191029140 u B3u (3) + 209 44 102.4023985735 2786.5109286624 Ag Ag (1) + 210 229 102.4058070136 2786.6036770342 g B3g (6) + 211 257 102.4058070136 2786.6036770343 g B2g (7) + 212 161 102.4160333423 2786.8819495849 g B1g (4) + 213 45 102.4160333423 2786.8819495849 g Ag (1) + 214 230 102.4330805853 2787.3458286508 g B3g (6) + 215 258 102.4330805853 2787.3458286508 g B2g (7) + 216 162 102.4569537896 2787.9954515639 g B1g (4) + 217 46 102.4569537896 2787.9954515639 g Ag (1) + 218 47 161.0809436207 4383.2353152977 Ag Ag (1) + 219 259 161.0893269842 4383.4634382155 g B2g (7) + 220 231 161.0893269842 4383.4634382155 g B3g (6) + 221 163 161.1144618774 4384.1473934315 g B1g (4) + 222 48 161.1144618774 4384.1473934316 g Ag (1) + 223 198 175.9872908904 4788.8576459449 Au B1u (5) + 224 130 175.9912290038 4788.9648074586 u B3u (3) + 225 90 175.9912290038 4788.9648074586 u B2u (2) + 226 199 176.0030425232 4789.2862696646 u B1u (5) + 227 276 176.0030425232 4789.2862696646 u Au (8) + 228 131 176.0227290202 4789.8219664834 u B3u (3) + 229 91 176.0227290202 4789.8219664834 u B2u (2) + 230 49 196.4107604882 5344.6085075294 Ag Ag (1) + 231 200 206.8245456627 5627.9820085589 Au B1u (5) + 232 92 206.8532479702 5628.7630380525 u B2u (2) + 233 132 206.8532479702 5628.7630380525 u B3u (3) + 234 201 319.9563570469 8706.4551028709 Au B1u (5) + 235 133 319.9578544051 8706.4958480587 u B3u (3) + 236 93 319.9578544051 8706.4958480587 u B2u (2) + 237 202 319.9623465573 8706.6180857354 u B1u (5) + 238 277 319.9623465573 8706.6180857354 u Au (8) + 239 134 319.9698337366 8706.8218222411 u B3u (3) + 240 94 319.9698337366 8706.8218222412 u B2u (2) + 241 203 319.9803163313 8707.1070681443 B1u (5) + 242 278 319.9803163313 8707.1070681443 Au (8) + 243 95 319.9937948853 8707.4738382438 u B2u (2) + 244 135 319.9937948853 8707.4738382438 u B3u (3) + 245 50 373.7605989025 10170.5429565508 Ag Ag (1) + 246 232 373.7623063570 10170.5894187473 g B3g (6) + 247 260 373.7623063570 10170.5894187473 g B2g (7) + 248 51 373.7674287627 10170.7288064938 g Ag (1) + 249 164 373.7674287627 10170.7288064938 g B1g (4) + 250 233 373.7759662476 10170.9611232681 g B3g (6) + 251 261 373.7759662476 10170.9611232681 g B2g (7) + 252 52 373.7879190254 10171.2863748878 g Ag (1) + 253 165 373.7879190254 10171.2863748878 g B1g (4) + 254 53 393.0632584295 10695.7950255785 Ag Ag (1) + 255 262 393.0683079716 10695.9324306039 g B2g (7) + 256 234 393.0683079716 10695.9324306040 g B3g (6) + 257 54 393.0834485261 10696.3444260384 g Ag (1) + 258 166 393.0834485261 10696.3444260384 g B1g (4) + 259 55 437.5399498978 11906.0673294845 Ag Ag (1) + 260 204 488.6360817518 13296.4637636229 Au B1u (5) + 261 96 488.6531107946 13296.9271474340 u B2u (2) + 262 136 488.6531107946 13296.9271474341 u B3u (3) + 263 205 531.0870165708 14451.6124266706 Au B1u (5) + 264 97 531.0889174158 14451.6641512925 u B2u (2) + 265 137 531.0889174158 14451.6641512925 u B3u (3) + 266 279 531.0946203820 14451.8193368912 u Au (8) + 267 206 531.0946203820 14451.8193368912 u B1u (5) + 268 98 531.1041267668 14452.0780187744 u B2u (2) + 269 138 531.1041267668 14452.0780187745 u B3u (3) + 270 56 981.8669174331 26717.9571380482 Ag Ag (1) + 271 57 983.4452949521 26760.9069738677 Ag Ag (1) + 272 235 983.4477032194 26760.9725061515 g B3g (6) + 273 263 983.4477032194 26760.9725061515 g B2g (7) + 274 167 983.4550035957 26761.1711594919 g B1g (4) + 275 58 983.4550035957 26761.1711594919 g Ag (1) + 276 207 1180.4414692047 32121.4453997890 Au B1u (5) + 277 139 1180.4496573299 32121.6682100037 u B3u (3) + 278 99 1180.4496573299 32121.6682100037 u B2u (2) + 279 59 3155.1574860065 85856.2000391027 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2485530587 -442.1456069756 Ag Ag (1) + 2 2 -1.3119979673 -35.7012797069 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 168 -0.3983277566 -10.8390493040 Au B1u (5) + 4 100 -0.3316985054 -9.0259752033 u B3u (3) + 5 60 -0.3316985054 -9.0259752032 u B2u (2) + 6 3 -0.1286932386 -3.5019210573 Ag Ag (1) + 7 169 -0.0855257179 -2.3272730999 Au B1u (5) + 8 101 -0.0787730375 -2.1435233245 u B3u (3) + 9 61 -0.0787730375 -2.1435233245 u B2u (2) + 10 4 0.0388301113 1.0566210472 Ag Ag (1) + 11 236 0.0407953049 1.1100966827 g B2g (7) + 12 208 0.0407953049 1.1100966827 g B3g (6) + 13 5 0.0465693198 1.2672156166 g Ag (1) + 14 140 0.0465693198 1.2672156166 g B1g (4) + 15 170 0.0958561277 2.6083778409 Au B1u (5) + 16 102 0.1113375068 3.0296475856 u B3u (3) + 17 62 0.1113375068 3.0296475856 u B2u (2) + 18 6 0.1840950248 5.0094803017 Ag Ag (1) + 19 171 0.3585675847 9.7571200219 Au B1u (5) + 20 63 0.3596175245 9.7856903371 u B2u (2) + 21 103 0.3596175245 9.7856903371 u B3u (3) + 22 172 0.3627743526 9.8715919964 u B1u (5) + 23 264 0.3627743526 9.8715919964 u Au (8) + 24 104 0.3680982725 10.0164632217 u B3u (3) + 25 64 0.3680982725 10.0164632217 u B2u (2) + 26 7 0.5029504994 13.6859788717 Ag Ag (1) + 27 237 0.5094019183 13.8615309024 g B2g (7) + 28 209 0.5094019183 13.8615309024 g B3g (6) + 29 8 0.5282974014 14.3757031380 g Ag (1) + 30 141 0.5282974014 14.3757031380 g B1g (4) + 31 173 0.6418425417 17.4654234841 Au B1u (5) + 32 105 0.6736764632 18.3316685280 u B3u (3) + 33 65 0.6736764632 18.3316685280 u B2u (2) + 34 9 1.2010486259 32.6821946419 Ag Ag (1) + 35 10 1.2994955461 35.3610715316 Ag Ag (1) + 36 238 1.3006997317 35.3938390888 g B2g (7) + 37 210 1.3006997317 35.3938390888 g B3g (6) + 38 11 1.3043256469 35.4925052555 g Ag (1) + 39 142 1.3043256469 35.4925052555 g B1g (4) + 40 211 1.3104147361 35.6581977968 g B3g (6) + 41 239 1.3104147361 35.6581977968 g B2g (7) + 42 143 1.3190456476 35.8930568401 g Ag (4) + 43 12 1.3190456476 35.8930568401 g B1g (1) + 44 174 1.4350278260 39.0490923619 Au B1u (5) + 45 66 1.4384762818 39.1429296147 u B2u (2) + 46 106 1.4384762818 39.1429296147 u B3u (3) + 47 175 1.4488042524 39.4239679832 u B1u (5) + 48 265 1.4488042524 39.4239679832 u Au (8) + 49 67 1.4661088135 39.8948490296 u B2u (2) + 50 107 1.4661088135 39.8948490296 u B3u (3) + 51 13 1.6262716023 44.2531000841 Ag Ag (1) + 52 240 1.6391085394 44.6024108990 g B2g (7) + 53 212 1.6391085394 44.6024108990 g B3g (6) + 54 14 1.6773182054 45.6421487705 g Ag (1) + 55 144 1.6773182054 45.6421487705 g B1g (4) + 56 176 2.0489480651 55.7547113659 Au B1u (5) + 57 68 2.1010517643 57.1725251004 u B2u (2) + 58 108 2.1010517643 57.1725251004 u B3u (3) + 59 177 3.0540248136 83.1042401166 Au B1u (5) + 60 69 3.0553034344 83.1390331570 u B2u (2) + 61 109 3.0553034344 83.1390331570 u B3u (3) + 62 178 3.0591446831 83.2435588480 u B1u (5) + 63 266 3.0591446831 83.2435588480 u Au (8) + 64 70 3.0655649252 83.4182625175 u B2u (2) + 65 110 3.0655649252 83.4182625175 u B3u (3) + 66 179 3.0745921240 83.6639050840 B1u (5) + 67 267 3.0745921240 83.6639050840 Au (8) + 68 111 3.0862669380 83.9815929252 u B3u (3) + 69 71 3.0862669380 83.9815929252 u B2u (2) + 70 180 3.7640743785 102.4256710596 Au B1u (5) + 71 72 3.7708319910 102.6095550453 u B2u (2) + 72 112 3.7708319910 102.6095550453 u B3u (3) + 73 181 3.7911429030 103.1622430579 u B1u (5) + 74 268 3.7911429030 103.1622430579 u Au (8) + 75 113 3.8252312762 104.0898348495 u B3u (3) + 76 73 3.8252312762 104.0898348495 u B2u (2) + 77 15 3.8980687542 106.0718433892 Ag Ag (1) + 78 213 3.9012517446 106.1584569621 g B3g (6) + 79 241 3.9012517446 106.1584569621 g B2g (7) + 80 16 3.9108216504 106.4188673368 g Ag (1) + 81 145 3.9108216504 106.4188673368 g B1g (4) + 82 214 3.9268550760 106.8551590290 g B3g (6) + 83 242 3.9268550760 106.8551590290 g B2g (7) + 84 17 3.9495131415 107.4717163363 g Ag (1) + 85 146 3.9495131415 107.4717163363 g B1g (4) + 86 18 4.1602469307 113.2060742710 Ag Ag (1) + 87 19 4.2761845406 116.3608970227 Ag Ag (1) + 88 243 4.2933717604 116.8285850500 g B2g (7) + 89 215 4.2933717604 116.8285850500 g B3g (6) + 90 20 4.3485651894 118.3304746098 g Ag (1) + 91 147 4.3485651894 118.3304746098 g B1g (4) + 92 182 5.4878405510 149.3317332718 Au B1u (5) + 93 74 5.5589773212 151.2674631985 u B2u (2) + 94 114 5.5589773212 151.2674631985 u B3u (3) + 95 21 6.7397455718 183.3978007724 Ag Ag (1) + 96 216 6.7412055734 183.4375294350 g B3g (6) + 97 244 6.7412055734 183.4375294350 g B2g (7) + 98 148 6.7455895573 183.5568237014 g B1g (4) + 99 22 6.7455895573 183.5568237014 g Ag (1) + 100 245 6.7529095322 183.7560103455 g B2g (7) + 101 217 6.7529095322 183.7560103455 g B3g (6) + 102 23 6.7631857544 184.0356405681 g Ag (1) + 103 149 6.7631857544 184.0356405681 g B1g (4) + 104 246 6.7764471064 184.3965003010 XXXX XXXX (7) + 105 218 6.7764471064 184.3965003010 XXXX XXXX (6) + 106 24 6.7927316628 184.8396256090 XXXX XXXX (1) + 107 150 6.7927316628 184.8396256090 XXXX XXXX (4) + 108 183 7.8615663079 213.9240949292 Au B1u (5) + 109 115 7.8643016697 213.9985279065 u B3u (3) + 110 75 7.8643016697 213.9985279065 u B2u (2) + 111 184 7.8725182394 214.2221121349 u B1u (5) + 112 269 7.8725182394 214.2221121349 u Au (8) + 113 116 7.8862478332 214.5957133776 u B3u (3) + 114 76 7.8862478332 214.5957133776 u B2u (2) + 115 185 7.9055446881 215.1208074945 B1u (5) + 116 270 7.9055446881 215.1208074945 Au (8) + 117 117 7.9304873327 215.7995313595 u B3u (3) + 118 77 7.9304873327 215.7995313595 u B2u (2) + 119 186 8.7613260437 238.4078020674 Au B1u (5) + 120 118 8.7709559906 238.6698462452 u B3u (3) + 121 78 8.7709559906 238.6698462452 u B2u (2) + 122 187 8.7999191962 239.4579751366 u B1u (5) + 123 271 8.7999191962 239.4579751366 u Au (8) + 124 119 8.8484850903 240.7795203003 u B3u (3) + 125 79 8.8484850903 240.7795203003 u B2u (2) + 126 25 9.6413092353 262.3533620799 Ag Ag (1) + 127 247 9.6467655825 262.5018368341 g B2g (7) + 128 219 9.6467655825 262.5018368341 g B3g (6) + 129 26 9.6631484536 262.9476374216 g Ag (1) + 130 151 9.6631484536 262.9476374216 g B1g (4) + 131 220 9.6905110955 263.6922127619 g B3g (6) + 132 248 9.6905110955 263.6922127619 g B2g (7) + 133 27 9.7289785265 264.7389647757 g Ag (1) + 134 152 9.7289785265 264.7389647757 g B1g (4) + 135 28 10.6360533372 289.4217252209 Ag Ag (1) + 136 221 10.6571656886 289.9962215106 g B3g (6) + 137 249 10.6571656886 289.9962215106 g B2g (7) + 138 29 10.7210014234 291.7332801629 g Ag (1) + 139 153 10.7210014234 291.7332801629 g B1g (4) + 140 30 12.4928281177 339.9471356601 Ag Ag (1) + 141 188 13.9538102365 379.7024802375 Au B1u (5) + 142 80 14.0327373618 381.8501965028 u B2u (2) + 143 120 14.0327373618 381.8501965028 u B3u (3) + 144 31 16.7351586763 455.3868190000 Ag Ag (1) + 145 250 16.7377485722 455.4572936521 g B2g (7) + 146 222 16.7377485722 455.4572936521 g B3g (6) + 147 154 16.7455236337 455.6688638290 g B1g (4) + 148 32 16.7455236337 455.6688638290 g Ag (1) + 149 251 16.7585000460 456.0219699616 g B2g (7) + 150 223 16.7585000460 456.0219699616 g B3g (6) + 151 33 16.7767050051 456.5173520816 g Ag (1) + 152 155 16.7767050051 456.5173520816 g B1g (4) + 153 224 16.8001770572 457.1560590901 XXXX XXXX (6) + 154 252 16.8001770572 457.1560590901 XXXX XXXX (7) + 155 34 16.8289666000 457.9394623785 XXXX XXXX (1) + 156 156 16.8289666000 457.9394623785 XXXX XXXX (4) + 157 189 19.6197635553 533.8809083201 Au B1u (5) + 158 121 19.6239592553 533.9950791222 u B3u (3) + 159 81 19.6239592553 533.9950791222 u B2u (2) + 160 190 19.6365408535 534.3374418142 u B1u (5) + 161 272 19.6365408535 534.3374418142 u Au (8) + 162 82 19.6574974997 534.9077011485 u B2u (2) + 163 122 19.6574974997 534.9077011485 u B3u (3) + 164 273 19.6868264898 535.7057835423 Au (8) + 165 191 19.6868264898 535.7057835423 B1u (5) + 166 83 19.7245474060 536.7322218571 u B2u (2) + 167 123 19.7245474060 536.7322218571 u B3u (3) + 168 192 20.0593437221 545.8424927741 Au B1u (5) + 169 124 20.0698621912 546.1287148708 u B3u (3) + 170 84 20.0698621912 546.1287148708 u B2u (2) + 171 193 20.1014872317 546.9892759715 u B1u (5) + 172 274 20.1014872317 546.9892759715 u Au (8) + 173 85 20.1544360761 548.4300872779 u B2u (2) + 174 125 20.1544360761 548.4300872779 u B3u (3) + 175 35 23.2577314652 632.8750479134 Ag Ag (1) + 176 253 23.2641939544 633.0509011844 g B2g (7) + 177 225 23.2641939544 633.0509011844 g B3g (6) + 178 36 23.2835982918 633.5789200487 g Ag (1) + 179 157 23.2835982918 633.5789200487 g B1g (4) + 180 226 23.3159965899 634.4605225601 g B3g (6) + 181 254 23.3159965899 634.4605225601 g B2g (7) + 182 37 23.3614808958 635.6982134487 g Ag (1) + 183 158 23.3614808958 635.6982134487 g B1g (4) + 184 38 26.1901730479 712.6708401196 Ag Ag (1) + 185 255 26.2101352744 713.2140399183 g B2g (7) + 186 227 26.2101352744 713.2140399183 g B3g (6) + 187 39 26.2702522569 714.8499061770 g Ag (1) + 188 159 26.2702522569 714.8499061770 g B1g (4) + 189 40 34.1890275059 930.3307355354 Ag Ag (1) + 190 194 35.2268851090 958.5722766874 Au B1u (5) + 191 86 35.2968316830 960.4756197306 u B2u (2) + 192 126 35.2968316830 960.4756197306 u B3u (3) + 193 195 58.4151816813 1589.5579051118 Au B1u (5) + 194 127 58.4233799359 1589.7809909607 u B3u (3) + 195 87 58.4233799359 1589.7809909607 u B2u (2) + 196 196 58.4479805176 1590.4504068189 u B1u (5) + 197 275 58.4479805176 1590.4504068189 u Au (8) + 198 128 58.4890015064 1591.5666446742 u B3u (3) + 199 88 58.4890015064 1591.5666446742 u B2u (2) + 200 41 65.3435790923 1778.0891834089 Ag Ag (1) + 201 228 65.3589021568 1778.5061451926 g B3g (6) + 202 256 65.3589021568 1778.5061451926 g B2g (7) + 203 160 65.4048759517 1779.7571557518 g B1g (4) + 204 42 65.4048759517 1779.7571557518 g Ag (1) + 205 43 85.1197411111 2316.2259102837 Ag Ag (1) + 206 197 86.7993236661 2361.9296751402 Au B1u (5) + 207 89 86.8509774766 2363.3352467808 u B2u (2) + 208 129 86.8509774766 2363.3352467808 u B3u (3) + 209 44 102.4161361798 2786.8847479342 Ag Ag (1) + 210 229 102.4203834315 2787.0003215300 g B3g (6) + 211 257 102.4203834315 2787.0003215300 g B2g (7) + 212 161 102.4331269739 2787.3470909480 g B1g (4) + 213 45 102.4331269739 2787.3470909480 g Ag (1) + 214 258 102.4543721767 2787.9252023078 g B2g (7) + 215 230 102.4543721767 2787.9252023078 g B3g (6) + 216 162 102.4841280179 2788.7348999093 g B1g (4) + 217 46 102.4841280179 2788.7348999093 g Ag (1) + 218 47 161.0872358322 4383.4065350774 Ag Ag (1) + 219 259 161.0971814095 4383.6771679928 g B2g (7) + 220 231 161.0971814095 4383.6771679928 g B3g (6) + 221 163 161.1269988250 4384.4885411181 g B1g (4) + 222 48 161.1269988250 4384.4885411181 g Ag (1) + 223 198 175.9940750118 4789.0422512754 Au B1u (5) + 224 90 175.9987494328 4789.1694487376 u B2u (2) + 225 130 175.9987494328 4789.1694487376 u B3u (3) + 226 276 176.0127717719 4789.5510159807 u Au (8) + 227 199 176.0127717719 4789.5510159808 u B1u (5) + 228 91 176.0361393155 4790.1868791699 u B2u (2) + 229 131 176.0361393155 4790.1868791699 u B3u (3) + 230 49 196.4174528103 5344.7906148718 Ag Ag (1) + 231 200 206.8279400239 5628.0743738224 Au B1u (5) + 232 132 206.8611654808 5628.9784844702 u B3u (3) + 233 92 206.8611654808 5628.9784844702 u B2u (2) + 234 201 319.9606813491 8706.5727731152 Au B1u (5) + 235 133 319.9623456203 8706.6180602369 u B2u (3) + 236 93 319.9623456203 8706.6180602369 u B3u (2) + 237 202 319.9673385339 8706.7539243246 u B1u (5) + 238 277 319.9673385339 8706.7539243247 u Au (8) + 239 94 319.9756603903 8706.9803735483 u B2u (2) + 240 134 319.9756603903 8706.9803735483 u B3u (3) + 241 278 319.9873116898 8707.2974215270 Au (8) + 242 203 319.9873116898 8707.2974215270 B1u (5) + 243 95 320.0022931335 8707.7050873344 u B2u (2) + 244 135 320.0022931335 8707.7050873344 u B3u (3) + 245 50 373.7637863815 10170.6296922620 Ag Ag (1) + 246 260 373.7656857390 10170.6813764074 g B2g (7) + 247 232 373.7656857390 10170.6813764074 g B3g (6) + 248 51 373.7713838703 10170.8364304421 g Ag (1) + 249 164 373.7713838703 10170.8364304421 g B1g (4) + 250 233 373.7808809519 10171.0948591717 g B3g (6) + 251 261 373.7808809519 10171.0948591718 g B2g (7) + 252 165 373.7941772794 10171.4566706379 g B1g (4) + 253 52 373.7941772794 10171.4566706379 g Ag (1) + 254 53 393.0655424354 10695.8571765390 Ag Ag (1) + 255 234 393.0711392386 10696.0094732966 g B3g (6) + 256 262 393.0711392386 10696.0094732966 g B2g (7) + 257 54 393.0879201495 10696.4661050963 g Ag (1) + 258 166 393.0879201495 10696.4661050963 g B1g (4) + 259 55 437.5426989689 11906.1421355130 Ag Ag (1) + 260 204 488.6373815992 13296.4991342676 Au B1u (5) + 261 96 488.6560494324 13297.0071118336 u B2u (2) + 262 136 488.6560494324 13297.0071118337 u B3u (3) + 263 205 531.0887722714 14451.6602017135 Au B1u (5) + 264 97 531.0908601157 14451.7170148431 u B2u (2) + 265 137 531.0908601157 14451.7170148431 u B3u (3) + 266 279 531.0971241768 14451.8874686122 u Au (8) + 267 206 531.0971241768 14451.8874686123 u B1u (5) + 268 98 531.1075660456 14452.1716063076 u B2u (2) + 269 138 531.1075660456 14452.1716063076 u B3u (3) + 270 56 981.8679228280 26717.9844962351 Ag Ag (1) + 271 57 983.4459946792 26760.9260144102 Ag Ag (1) + 272 235 983.4485629260 26760.9958999585 g B3g (6) + 273 263 983.4485629260 26760.9958999586 g B2g (7) + 274 58 983.4563526554 26761.2078692716 g Ag (1) + 275 167 983.4563526554 26761.2078692717 g B1g (4) + 276 207 1180.4418964575 32121.4570259276 Au B1u (5) + 277 139 1180.4506045115 32121.6939841238 u B3u (3) + 278 99 1180.4506045115 32121.6939841238 u B2u (2) + 279 59 3155.1577511730 85856.2072546509 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 15.46/ 8.46 seconds. +--executable xvscf finished with status 0 in 8.50 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 1840768 AO integrals were read. + 2834344 MO integrals (Spin case AAAA) were written to HF2AA. + 2834344 MO integrals (Spin case BBBB) were written to HF2BB. + 5663104 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 9616124 AO integrals were read. + 12758976 MO integrals (Spin case AAAA) were written to HF2AA. + 12758976 MO integrals (Spin case BBBB) were written to HF2BB. + 25517952 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17046861 AO integrals were read. + 24232600 MO integrals (Spin case AAAA) were written to HF2AA. + 24232600 MO integrals (Spin case BBBB) were written to HF2BB. + 48431725 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 42389562 AO integrals were read. + 56067261 MO integrals (Spin case AAAA) were written to HF2AA. + 56067261 MO integrals (Spin case BBBB) were written to HF2BB. + 112134523 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3207329 1 141 0.4771947 4 + 2 -1.6128378 1 142 1.3004100 4 + 3 -1.1101372 2 143 1.3129072 4 + 4 -1.1101372 3 144 1.5646377 4 + 5 -0.1366748 1 145 3.8912852 4 + 6 0.0357122 1 146 3.9186113 4 + 7 0.0391172 1 147 4.2203250 4 + 8 0.1641617 1 148 6.7369175 4 + 9 0.4771947 1 149 6.7521068 4 + 10 0.4818317 1 150 6.7775714 4 + 11 1.1542138 1 151 9.6271129 4 + 12 1.2962812 1 152 9.6717510 4 + 13 1.3004100 1 153 10.6195788 4 + 14 1.3129072 1 154 16.7267101 4 + 15 1.5646377 1 155 16.7526119 4 + 16 1.5782094 1 156 16.7959645 4 + 17 3.8821549 1 157 23.2456692 4 + 18 3.8912852 1 158 23.3013572 4 + 19 3.9186113 1 159 26.2078088 4 + 20 4.0980986 1 160 65.3742269 4 + 21 4.2186166 1 161 102.4160333 4 + 22 4.2203250 1 162 102.4569538 4 + 23 6.7318691 1 163 161.1144619 4 + 24 6.7369175 1 164 373.7674288 4 + 25 6.7521068 1 165 373.7879190 4 + 26 6.7775714 1 166 393.0834485 4 + 27 9.6121975 1 167 983.4550036 4 + 28 9.6271129 1 168 -0.4672992 5 + 29 9.6717510 1 169 -0.0888086 5 + 30 10.5892365 1 170 0.0877102 5 + 31 10.6195788 1 171 0.3570431 5 + 32 12.4404195 1 172 0.3605639 5 + 33 16.7180943 1 173 0.6250468 5 + 34 16.7267101 1 174 1.4220864 5 + 35 16.7526119 1 175 1.4298217 5 + 36 16.7959645 1 176 2.0243489 5 + 37 23.2271312 1 177 3.0491432 5 + 38 23.2456692 1 178 3.0535456 5 + 39 23.3013572 1 179 3.0668161 5 + 40 26.1603297 1 180 3.7327461 5 + 41 26.2078088 1 181 3.7453174 5 + 42 34.1582958 1 182 5.4603942 5 + 43 65.3285541 1 183 7.8459144 5 + 44 65.3742269 1 184 7.8545480 5 + 45 85.1047287 1 185 7.8805447 5 + 46 102.4023986 1 186 8.7211049 5 + 47 102.4160333 1 187 8.7414928 5 + 48 102.4569538 1 188 13.9304197 5 + 49 161.0809436 1 189 19.5949487 5 + 50 161.1144619 1 190 19.6078668 5 + 51 196.4107605 1 191 19.6466449 5 + 52 373.7605989 1 192 20.0236571 5 + 53 373.7674288 1 193 20.0501287 5 + 54 373.7879190 1 194 35.2118010 5 + 55 393.0632584 1 195 58.3953580 5 + 56 393.0834485 1 196 58.4193448 5 + 57 437.5399499 1 197 86.7915750 5 + 58 981.8669174 1 198 175.9872909 5 + 59 983.4452950 1 199 176.0030425 5 + 60 983.4550036 1 200 206.8245457 5 + 61 3155.1574860 1 201 319.9563570 5 + 62 -0.0939324 2 202 319.9623466 5 + 63 0.0723023 2 203 319.9803163 5 + 64 0.3579194 2 204 488.6360818 5 + 65 0.3650302 2 205 531.0870166 5 + 66 0.5939963 2 206 531.0946204 5 + 67 1.4240190 2 207 1180.4414692 5 + 68 1.4395253 2 208 0.0365122 6 + 69 1.9997668 2 209 0.4805332 6 + 70 3.0502429 2 210 1.2973110 6 + 71 3.0590634 2 211 1.3056011 6 + 72 3.0768321 2 212 1.5745484 6 + 73 3.7358900 2 213 3.8844373 6 + 74 3.7610299 2 214 3.9026924 6 + 75 5.4659315 2 215 4.2185919 6 + 76 7.8480713 2 216 6.7331305 6 + 77 7.8653624 2 217 6.7432383 6 + 78 7.9001371 2 218 6.7635426 6 + 79 8.7262004 2 219 9.6159279 6 + 80 8.7670085 2 220 9.6457329 6 + 81 13.9646793 2 221 10.5967556 6 + 82 19.5981780 2 222 16.7202474 6 + 83 19.6240193 2 223 16.7374926 6 + 84 19.6757621 2 224 16.7720922 6 + 85 20.0302699 2 225 23.2317645 6 + 86 20.0832969 2 226 23.2688590 6 + 87 35.2571673 2 227 26.1721750 6 + 88 58.4013542 2 228 65.3399725 6 + 89 58.4493357 2 229 102.4058070 6 + 90 86.8320095 2 230 102.4330806 6 + 91 175.9912290 2 231 161.0893270 6 + 92 176.0227290 2 232 373.7623064 6 + 93 206.8532480 2 233 373.7759662 6 + 94 319.9578544 2 234 393.0683080 6 + 95 319.9698337 2 235 983.4477032 6 + 96 319.9937949 2 236 0.0365122 7 + 97 488.6531108 2 237 0.4805332 7 + 98 531.0889174 2 238 1.2973110 7 + 99 531.1041268 2 239 1.3056011 7 + 100 1180.4496573 2 240 1.5745484 7 + 101 -0.0939324 3 241 3.8844373 7 + 102 0.0723023 3 242 3.9026924 7 + 103 0.3579194 3 243 4.2185919 7 + 104 0.3650302 3 244 6.7331305 7 + 105 0.5939963 3 245 6.7432383 7 + 106 1.4240190 3 246 6.7635426 7 + 107 1.4395253 3 247 9.6159279 7 + 108 1.9997668 3 248 9.6457329 7 + 109 3.0502429 3 249 10.5967556 7 + 110 3.0590634 3 250 16.7202474 7 + 111 3.0768321 3 251 16.7374926 7 + 112 3.7358900 3 252 16.7720922 7 + 113 3.7610299 3 253 23.2317645 7 + 114 5.4659315 3 254 23.2688590 7 + 115 7.8480713 3 255 26.1721750 7 + 116 7.8653624 3 256 65.3399725 7 + 117 7.9001371 3 257 102.4058070 7 + 118 8.7262004 3 258 102.4330806 7 + 119 8.7670085 3 259 161.0893270 7 + 120 13.9646793 3 260 373.7623064 7 + 121 19.5981780 3 261 373.7759662 7 + 122 19.6240193 3 262 393.0683080 7 + 123 19.6757621 3 263 983.4477032 7 + 124 20.0302699 3 264 0.3605639 8 + 125 20.0832969 3 265 1.4298217 8 + 126 35.2571673 3 266 3.0535456 8 + 127 58.4013542 3 267 3.0668161 8 + 128 58.4493357 3 268 3.7453174 8 + 129 86.8320095 3 269 7.8545480 8 + 130 175.9912290 3 270 7.8805447 8 + 131 176.0227290 3 271 8.7414928 8 + 132 206.8532480 3 272 19.6078668 8 + 133 319.9578544 3 273 19.6466449 8 + 134 319.9698337 3 274 20.0501287 8 + 135 319.9937949 3 275 58.4193448 8 + 136 488.6531108 3 276 176.0030425 8 + 137 531.0889174 3 277 319.9623466 8 + 138 531.1041268 3 278 319.9803163 8 + 139 1180.4496573 3 279 531.0946204 8 + 140 0.0391172 4 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2485531 1 141 0.5282974 4 + 2 -1.3119980 1 142 1.3043256 4 + 3 -0.1286932 1 143 1.3190456 4 + 4 0.0388301 1 144 1.6773182 4 + 5 0.0465693 1 145 3.9108217 4 + 6 0.1840950 1 146 3.9495131 4 + 7 0.5029505 1 147 4.3485652 4 + 8 0.5282974 1 148 6.7455896 4 + 9 1.2010486 1 149 6.7631858 4 + 10 1.2994955 1 150 6.7927317 4 + 11 1.3043256 1 151 9.6631485 4 + 12 1.3190456 1 152 9.7289785 4 + 13 1.6262716 1 153 10.7210014 4 + 14 1.6773182 1 154 16.7455236 4 + 15 3.8980688 1 155 16.7767050 4 + 16 3.9108217 1 156 16.8289666 4 + 17 3.9495131 1 157 23.2835983 4 + 18 4.1602469 1 158 23.3614809 4 + 19 4.2761845 1 159 26.2702523 4 + 20 4.3485652 1 160 65.4048760 4 + 21 6.7397456 1 161 102.4331270 4 + 22 6.7455896 1 162 102.4841280 4 + 23 6.7631858 1 163 161.1269988 4 + 24 6.7927317 1 164 373.7713839 4 + 25 9.6413092 1 165 373.7941773 4 + 26 9.6631485 1 166 393.0879201 4 + 27 9.7289785 1 167 983.4563527 4 + 28 10.6360533 1 168 -0.3983278 5 + 29 10.7210014 1 169 -0.0855257 5 + 30 12.4928281 1 170 0.0958561 5 + 31 16.7351587 1 171 0.3585676 5 + 32 16.7455236 1 172 0.3627744 5 + 33 16.7767050 1 173 0.6418425 5 + 34 16.8289666 1 174 1.4350278 5 + 35 23.2577315 1 175 1.4488043 5 + 36 23.2835983 1 176 2.0489481 5 + 37 23.3614809 1 177 3.0540248 5 + 38 26.1901730 1 178 3.0591447 5 + 39 26.2702523 1 179 3.0745921 5 + 40 34.1890275 1 180 3.7640744 5 + 41 65.3435791 1 181 3.7911429 5 + 42 65.4048760 1 182 5.4878406 5 + 43 85.1197411 1 183 7.8615663 5 + 44 102.4161362 1 184 7.8725182 5 + 45 102.4331270 1 185 7.9055447 5 + 46 102.4841280 1 186 8.7613260 5 + 47 161.0872358 1 187 8.7999192 5 + 48 161.1269988 1 188 13.9538102 5 + 49 196.4174528 1 189 19.6197636 5 + 50 373.7637864 1 190 19.6365409 5 + 51 373.7713839 1 191 19.6868265 5 + 52 373.7941773 1 192 20.0593437 5 + 53 393.0655424 1 193 20.1014872 5 + 54 393.0879201 1 194 35.2268851 5 + 55 437.5426990 1 195 58.4151817 5 + 56 981.8679228 1 196 58.4479805 5 + 57 983.4459947 1 197 86.7993237 5 + 58 983.4563527 1 198 175.9940750 5 + 59 3155.1577512 1 199 176.0127718 5 + 60 -0.3316985 2 200 206.8279400 5 + 61 -0.0787730 2 201 319.9606813 5 + 62 0.1113375 2 202 319.9673385 5 + 63 0.3596175 2 203 319.9873117 5 + 64 0.3680983 2 204 488.6373816 5 + 65 0.6736765 2 205 531.0887723 5 + 66 1.4384763 2 206 531.0971242 5 + 67 1.4661088 2 207 1180.4418965 5 + 68 2.1010518 2 208 0.0407953 6 + 69 3.0553034 2 209 0.5094019 6 + 70 3.0655649 2 210 1.3006997 6 + 71 3.0862669 2 211 1.3104147 6 + 72 3.7708320 2 212 1.6391085 6 + 73 3.8252313 2 213 3.9012517 6 + 74 5.5589773 2 214 3.9268551 6 + 75 7.8643017 2 215 4.2933718 6 + 76 7.8862478 2 216 6.7412056 6 + 77 7.9304873 2 217 6.7529095 6 + 78 8.7709560 2 218 6.7764471 6 + 79 8.8484851 2 219 9.6467656 6 + 80 14.0327374 2 220 9.6905111 6 + 81 19.6239593 2 221 10.6571657 6 + 82 19.6574975 2 222 16.7377486 6 + 83 19.7245474 2 223 16.7585000 6 + 84 20.0698622 2 224 16.8001771 6 + 85 20.1544361 2 225 23.2641940 6 + 86 35.2968317 2 226 23.3159966 6 + 87 58.4233799 2 227 26.2101353 6 + 88 58.4890015 2 228 65.3589022 6 + 89 86.8509775 2 229 102.4203834 6 + 90 175.9987494 2 230 102.4543722 6 + 91 176.0361393 2 231 161.0971814 6 + 92 206.8611655 2 232 373.7656857 6 + 93 319.9623456 2 233 373.7808810 6 + 94 319.9756604 2 234 393.0711392 6 + 95 320.0022931 2 235 983.4485629 6 + 96 488.6560494 2 236 0.0407953 7 + 97 531.0908601 2 237 0.5094019 7 + 98 531.1075660 2 238 1.3006997 7 + 99 1180.4506045 2 239 1.3104147 7 + 100 -0.3316985 3 240 1.6391085 7 + 101 -0.0787730 3 241 3.9012517 7 + 102 0.1113375 3 242 3.9268551 7 + 103 0.3596175 3 243 4.2933718 7 + 104 0.3680983 3 244 6.7412056 7 + 105 0.6736765 3 245 6.7529095 7 + 106 1.4384763 3 246 6.7764471 7 + 107 1.4661088 3 247 9.6467656 7 + 108 2.1010518 3 248 9.6905111 7 + 109 3.0553034 3 249 10.6571657 7 + 110 3.0655649 3 250 16.7377486 7 + 111 3.0862669 3 251 16.7585000 7 + 112 3.7708320 3 252 16.8001771 7 + 113 3.8252313 3 253 23.2641940 7 + 114 5.5589773 3 254 23.3159966 7 + 115 7.8643017 3 255 26.2101353 7 + 116 7.8862478 3 256 65.3589022 7 + 117 7.9304873 3 257 102.4203834 7 + 118 8.7709560 3 258 102.4543722 7 + 119 8.8484851 3 259 161.0971814 7 + 120 14.0327374 3 260 373.7656857 7 + 121 19.6239593 3 261 373.7808810 7 + 122 19.6574975 3 262 393.0711392 7 + 123 19.7245474 3 263 983.4485629 7 + 124 20.0698622 3 264 0.3627744 8 + 125 20.1544361 3 265 1.4488043 8 + 126 35.2968317 3 266 3.0591447 8 + 127 58.4233799 3 267 3.0745921 8 + 128 58.4890015 3 268 3.7911429 8 + 129 86.8509775 3 269 7.8725182 8 + 130 175.9987494 3 270 7.9055447 8 + 131 176.0361393 3 271 8.7999192 8 + 132 206.8611655 3 272 19.6365409 8 + 133 319.9623456 3 273 19.6868265 8 + 134 319.9756604 3 274 20.1014872 8 + 135 320.0022931 3 275 58.4479805 8 + 136 488.6560494 3 276 176.0127718 8 + 137 531.0908601 3 277 319.9673385 8 + 138 531.1075660 3 278 319.9873117 8 + 139 1180.4506045 3 279 531.0971242 8 + 140 0.0465693 4 +------------------------------------------------------------------------ + -16.3207329114882 -1.61283780366884 -1.11013720225901 + -1.11013720225901 -0.136674843264912 3.571219664171575E-002 + 3.911716466826205E-002 0.164161735029896 0.477194665833715 + 0.481831685750439 1.15421379252683 1.29628115774391 + 1.30040997176655 1.31290724180950 1.56463770780632 + 1.57820942190200 3.88215494535637 3.89128521323068 + 3.91861126270067 4.09809859936012 4.21861659107197 + 4.22032495808159 6.73186909642914 6.73691748715198 + 6.75210680893512 6.77757140180293 9.61219748986472 + 9.62711293717280 9.67175100511237 10.5892365018211 + 10.6195787522045 12.4404195494587 16.7180943415831 + 16.7267101262715 16.7526119269342 16.7959645080272 + 23.2271311756189 23.2456691931300 23.3013572133675 + 26.1603296700661 26.2078087607841 34.1582957629742 + 65.3285540548287 65.3742268835524 85.1047287069771 + 102.402398573474 102.416033342315 102.456953789564 + 161.080943620740 161.114461877434 196.410760488178 + 373.760598902546 373.767428762691 373.787919025381 + 393.063258429504 393.083448526118 437.539949897751 + 981.866917433098 983.445294952099 983.455003595734 + 3155.15748600649 -9.393236295325873E-002 7.230230573711255E-002 + 0.357919444767475 0.365030163230489 0.593996322734415 + 1.42401901647191 1.43952528046787 1.99976682880230 + 3.05024286561913 3.05906342285284 3.07683214034229 + 3.73588995933332 3.76102994867940 5.46593152169521 + 7.84807126869649 7.86536239793198 7.90013707271923 + 8.72620037710058 8.76700850941917 13.9646792736630 + 19.5981779969643 19.6240192898491 19.6757620641758 + 20.0302698609726 20.0832968588789 35.2571672548157 + 58.4013541714100 58.4493357099554 86.8320095373759 + 175.991229003764 176.022729020216 206.853247970204 + 319.957854405106 319.969833736610 319.993794885261 + 488.653110794581 531.088917415810 531.104126766831 + 1180.44965732994 -9.393236295326036E-002 7.230230573707040E-002 + 0.357919444767478 0.365030163230489 0.593996322734433 + 1.42401901647190 1.43952528046788 1.99976682880244 + 3.05024286561913 3.05906342285285 3.07683214034229 + 3.73588995933332 3.76102994867938 5.46593152169543 + 7.84807126869649 7.86536239793203 7.90013707271923 + 8.72620037710037 8.76700850941909 13.9646792736635 + 19.5981779969643 19.6240192898492 19.6757620641758 + 20.0302698609726 20.0832968588788 35.2571672548168 + 58.4013541714101 58.4493357099553 86.8320095373772 + 175.991229003764 176.022729020216 206.853247970205 + 319.957854405105 319.969833736609 319.993794885262 + 488.653110794583 531.088917415810 531.104126766833 + 1180.44965732994 3.911716466818921E-002 0.477194665833704 + 1.30040997176655 1.31290724180951 1.56463770780638 + 3.89128521323072 3.91861126270070 4.22032495808171 + 6.73691748715199 6.75210680893515 6.77757140180305 + 9.62711293717283 9.67175100511239 10.6195787522046 + 16.7267101262716 16.7526119269343 16.7959645080273 + 23.2456691931301 23.3013572133677 26.2078087607842 + 65.3742268835526 102.416033342315 102.456953789564 + 161.114461877434 373.767428762693 373.787919025381 + 393.083448526118 983.455003595734 -0.467299191683259 + -8.880856993903201E-002 8.771015257535371E-002 0.357043142325831 + 0.360563883109437 0.625046770905593 1.42208637987744 + 1.42982165926455 2.02434888081422 3.04914324838832 + 3.05354564416841 3.06681613750029 3.73274608526533 + 3.74531742531483 5.46039416436793 7.84591436476723 + 7.85454795744434 7.88054465537829 8.72110492560241 + 8.74149280359474 13.9304197136097 19.5949487171733 + 19.6078668497901 19.6466448922660 20.0236571127249 + 20.0501286703480 35.2118009876268 58.3953579579817 + 58.4193447636596 86.7915750309033 175.987290890360 + 176.003042523174 206.824545662713 319.956357046914 + 319.962346557339 319.980316331300 488.636081751835 + 531.087016570817 531.094620381968 1180.44146920472 + 3.651218180712820E-002 0.480533234555008 1.29731098784201 + 1.30560105162345 1.57454836598260 3.88443734443188 + 3.90269239678914 4.21859185045786 6.73313050788236 + 6.74323829771960 6.76354264506749 9.61592787348360 + 9.64573292578641 10.5967555551591 16.7202474397641 + 16.7374925988227 16.7720921639342 23.2317645252085 + 23.2688590382132 26.1721750093946 65.3399725031053 + 102.405807013628 102.433080585341 161.089326984217 + 373.762306356953 373.775966247569 393.068307971580 + 983.447703219364 3.651218180711496E-002 0.480533234555010 + 1.29731098784202 1.30560105162345 1.57454836598262 + 3.88443734443190 3.90269239678915 4.21859185045781 + 6.73313050788236 6.74323829771959 6.76354264506745 + 9.61592787348357 9.64573292578637 10.5967555551591 + 16.7202474397642 16.7374925988227 16.7720921639342 + 23.2317645252086 23.2688590382133 26.1721750093945 + 65.3399725031051 102.405807013628 102.433080585341 + 161.089326984217 373.762306356953 373.775966247570 + 393.068307971580 983.447703219365 0.360563883109421 + 1.42982165926455 3.05354564416844 3.06681613750031 + 3.74531742531484 7.85454795744440 7.88054465537836 + 8.74149280359471 19.6078668497900 19.6466448922661 + 20.0501286703481 58.4193447636596 176.003042523175 + 319.962346557339 319.980316331301 531.094620381967 + -16.2485530587036 -1.31199796725172 -0.128693238628945 + 3.883011134226762E-002 4.656931982931352E-002 0.184095024793514 + 0.502950499448030 0.528297401373318 1.20104862591921 + 1.29949554610172 1.30432564687326 1.31904564764130 + 1.62627160234962 1.67731820538476 3.89806875416552 + 3.91082165035535 3.94951314148422 4.16024693073896 + 4.27618454057483 4.34856518944150 6.73974557179065 + 6.74558955725106 6.76318575439037 6.79273166277293 + 9.64130923530706 9.66314845358525 9.72897852652778 + 10.6360533371823 10.7210014233563 12.4928281176640 + 16.7351586762754 16.7455236336502 16.7767050050694 + 16.8289666000047 23.2577314651839 23.2835982917600 + 23.3614808958479 26.1901730479324 26.2702522568904 + 34.1890275058726 65.3435790923036 65.4048759517247 + 85.1197411111290 102.416136179766 102.433126973911 + 102.484128017882 161.087235832243 161.126998824988 + 196.417452810276 373.763786381473 373.771383870255 + 373.794177279423 393.065542435412 393.087920149489 + 437.542698968881 981.867922828028 983.445994679203 + 983.456352655398 3155.15775117302 -0.331698505385382 + -7.877303748178230E-002 0.111337506847053 0.359617524520822 + 0.368098272491920 0.673676463211435 1.43847628175556 + 1.46610881347676 2.10105176425639 3.05530343440685 + 3.06556492520969 3.08626693802032 3.77083199104451 + 3.82523127616857 5.55897732117961 7.86430166966448 + 7.88624783323510 7.93048733272144 8.77095599061574 + 8.84848509026196 14.0327373617764 19.6239592553084 + 19.6574974996853 19.7245474060369 20.0698621912332 + 20.1544360761147 35.2968316829704 58.4233799359405 + 58.4890015064139 86.8509774766094 175.998749432844 + 176.036139315500 206.861165480848 319.962345620284 + 319.975660390286 320.002293133482 488.656049432372 + 531.090860115663 531.107566045599 1180.45060451149 + -0.331698505385450 -7.877303748178242E-002 0.111337506846881 + 0.359617524520826 0.368098272491920 0.673676463211368 + 1.43847628175556 1.46610881347677 2.10105176425646 + 3.05530343440687 3.06556492520970 3.08626693802031 + 3.77083199104451 3.82523127616856 5.55897732117975 + 7.86430166966446 7.88624783323508 7.93048733272143 + 8.77095599061565 8.84848509026195 14.0327373617766 + 19.6239592553083 19.6574974996854 19.7245474060369 + 20.0698621912332 20.1544360761147 35.2968316829711 + 58.4233799359404 58.4890015064138 86.8509774766103 + 175.998749432844 176.036139315500 206.861165480848 + 319.962345620284 319.975660390287 320.002293133482 + 488.656049432373 531.090860115663 531.107566045600 + 1180.45060451149 4.656931982932877E-002 0.528297401373326 + 1.30432564687326 1.31904564764130 1.67731820538486 + 3.91082165035538 3.94951314148424 4.34856518944163 + 6.74558955725105 6.76318575439038 6.79273166277303 + 9.66314845358532 9.72897852652781 10.7210014233564 + 16.7455236336502 16.7767050050694 16.8289666000048 + 23.2835982917601 23.3614808958481 26.2702522568906 + 65.4048759517247 102.433126973911 102.484128017882 + 161.126998824988 373.771383870257 373.794177279422 + 393.087920149489 983.456352655399 -0.398327756612204 + -8.552571788506115E-002 9.585612765824277E-002 0.358567584694168 + 0.362774352604461 0.641842541681868 1.43502782595987 + 1.44880425238433 2.04894806509342 3.05402481362258 + 3.05914468310349 3.07459212397143 3.76407437850352 + 3.79114290300504 5.48784055101621 7.86156630791442 + 7.87251823936603 7.90554468813008 8.76132604369698 + 8.79991919619103 13.9538102365473 19.6197635552816 + 19.6365408534936 19.6868264897646 20.0593437220868 + 20.1014872316820 35.2268851089521 58.4151816813488 + 58.4479805175541 86.7993236661446 175.994075011835 + 176.012771771859 206.827940023896 319.960681349086 + 319.967338533940 319.987311689819 488.637381599189 + 531.088772271443 531.097124176799 1180.44189645748 + 4.079530490455619E-002 0.509401918257812 1.30069973174491 + 1.31041473609066 1.63910853936815 3.90125174459656 + 3.92685507599020 4.29337176036388 6.74120557336403 + 6.75290953217361 6.77644710635900 9.64676558245299 + 9.69051109550909 10.6571656886271 16.7377485722431 + 16.7585000460367 16.8001770571536 23.2641939543712 + 23.3159965898730 26.2101352744258 65.3589021568292 + 102.420383431516 102.454372176747 161.097181409484 + 373.765685738984 373.780880951894 393.071139238610 + 983.448562926005 4.079530490452000E-002 0.509401918257795 + 1.30069973174491 1.31041473609066 1.63910853936810 + 3.90125174459658 3.92685507599020 4.29337176036385 + 6.74120557336404 6.75290953217361 6.77644710635898 + 9.64676558245292 9.69051109550910 10.6571656886271 + 16.7377485722430 16.7585000460366 16.8001770571536 + 23.2641939543712 23.3159965898730 26.2101352744257 + 65.3589021568293 102.420383431516 102.454372176747 + 161.097181409484 373.765685738984 373.780880951895 + 393.071139238610 983.448562926006 0.362774352604504 + 1.44880425238436 3.05914468310351 3.07459212397146 + 3.79114290300504 7.87251823936607 7.90554468813017 + 8.79991919619106 19.6365408534937 19.6868264897645 + 20.1014872316821 58.4479805175544 176.012771771859 + 319.967338533941 319.987311689819 531.097124176797 + @CHECKOUT-I, Total execution time (CPU/WALL): 111.08/ 57.34 seconds. +--executable xvtran finished with status 0 in 57.42 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 90464180 + PPPH 5296032 + PPHH 80193 + PHPH 51008 + PHHH 1746 + HHHH 22 + + TOTAL 95893181 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 93126420 + PPPH 2728421 + PPHH 21591 + PHPH 16401 + PHHH 342 + HHHH 6 + + TOTAL 95893181 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 183532558 + PPPH1H 5374775 + PPPH2H 2688734 + PPHH 81712 + PHPH1P 16161 + PHPH2P 51827 + PHHH1P 576 + PHHH2P 946 + HHHH 15 + + TOTAL 191747304 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.888060887401 a.u. + E2(AA) = -0.018610706041 a.u. + E2(BB) = -0.001085620628 a.u. + E2(AB) = -0.119397628720 a.u. + E2(SINGLE) = -0.004247230137 a.u. + E2(TOT) = -0.139093955388 a.u. + Total MP2 energy = -54.031402072926 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 144 15]-0.01142 [ 4 2 240 168] 0.01028 [ 3 2 212 168] 0.01028 +[ 4 3 105 66]-0.01024 [ 4 3 141 9]-0.01004 [ 4 2 237 168]-0.00992 +[ 3 2 209 168]-0.00992 [ 4 3 141 15] 0.00955 [ 4 3 144 9] 0.00955 +[ 4 3 105 69] 0.00788 [ 4 3 108 66] 0.00788 [ 4 3 108 69]-0.00754 +[ 4 3 105 63] 0.00743 [ 4 3 102 66] 0.00743 [ 4 3 144 22] 0.00647 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 29185 symmetry allowed elements): 0.0537864910. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 182 168]-0.00153 [ 2 1 74 60]-0.00147 [ 2 1 114 100]-0.00147 +[ 2 1 188 168] 0.00140 [ 2 1 80 60] 0.00133 [ 2 1 120 100] 0.00133 +[ 2 1 176 168] 0.00098 [ 2 1 68 60] 0.00094 [ 2 1 108 100] 0.00094 +[ 2 1 80 68] 0.00088 [ 2 1 120 108] 0.00088 [ 2 1 188 176] 0.00086 +[ 2 1 80 65]-0.00084 [ 2 1 120 105]-0.00084 [ 2 1 188 173]-0.00081 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0057895115. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 168 168]-0.06316 [ 4 2 240 168] 0.01997 [ 3 2 212 168] 0.01997 +[ 3 2 15 60] 0.01909 [ 4 2 144 60] 0.01909 [ 4 2 15 100]-0.01909 +[ 3 2 144 100] 0.01909 [ 4 2 237 168]-0.01862 [ 3 2 209 168]-0.01862 +[ 4 2 141 60]-0.01824 [ 3 2 141 100]-0.01824 [ 4 2 9 100] 0.01824 +[ 3 2 9 60]-0.01824 [ 2 2 168 170]-0.01538 [ 2 2 170 168]-0.01267 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 81712 symmetry allowed elements): 0.1331245204. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 75.11/ 75.97 seconds. +--executable xintprc finished with status 0 in 76.46 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.143398501834 a.u. + transposing abij + The total correlation energy is -0.157238904557 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.26769338E-01. + Largest element of DIIS residual : -0.26769338E-01. + transposing abij + The total correlation energy is -0.161630186868 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14301059E-01. + Largest element of DIIS residual : -0.61648970E-02. + transposing abij + The total correlation energy is -0.164369570009 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33261599E-02. + Largest element of DIIS residual : -0.70097363E-03. + transposing abij + The total correlation energy is -0.164833029247 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.57142398E-03. + Largest element of DIIS residual : -0.11699201E-03. + transposing abij + The total correlation energy is -0.164904899251 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.46061936E-04. + Largest element of DIIS residual : 0.19944412E-04. + transposing abij + The total correlation energy is -0.164909261107 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.91899437E-05. + Largest element of DIIS residual : 0.83601941E-05. + transposing abij + The total correlation energy is -0.164910933788 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.29661983E-05. + Largest element of DIIS residual : -0.12288335E-05. + transposing abij + The total correlation energy is -0.164911951199 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.79079674E-06. + Largest element of DIIS residual : -0.55083694E-06. + transposing abij + The total correlation energy is -0.164912138688 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.45254689E-06. + Largest element of DIIS residual : -0.22900498E-06. + transposing abij + The total correlation energy is -0.164912219960 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.10739875E-06. + Largest element of DIIS residual : -0.77328800E-07. + transposing abij + The total correlation energy is -0.164912232330 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.15283764E-06. + Largest element of DIIS residual : -0.67992401E-07. + transposing abij + The total correlation energy is -0.164912252334 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.98847812E-07. + Largest element of DIIS residual : -0.29153782E-07. + transposing abij + The total correlation energy is -0.164912276130 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.99804711E-07. + Largest element of DIIS residual : 0.10157810E-07. + transposing abij + The total correlation energy is -0.164912265096 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.69855404E-07. + Largest element of DIIS residual : 0.50698744E-08. + transposing abij + The total correlation energy is -0.164912269272 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.33285591E-07. + Largest element of DIIS residual : 0.21329541E-08. + transposing abij + The total correlation energy is -0.164912270220 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.19404393E-07. + Largest element of DIIS residual : 0.73673961E-09. + transposing abij + The total correlation energy is -0.164912271569 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.35846800E-08. + Largest element of DIIS residual : 0.36744843E-09. + transposing abij + The total correlation energy is -0.164912271781 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.18027385E-08. + Largest element of DIIS residual : -0.36579492E-09. + transposing abij + The total correlation energy is -0.164912272019 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.35459892E-08. + Largest element of DIIS residual : -0.82758392E-10. + transposing abij + The total correlation energy is -0.164912271890 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.23914413E-08. + Largest element of DIIS residual : -0.55682035E-10. + transposing abij + The total correlation energy is -0.164912271954 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.10762240E-08. + Largest element of DIIS residual : -0.38506646E-10. + transposing abij + The total correlation energy is -0.164912271974 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.84986867E-09. + Largest element of DIIS residual : -0.29377845E-10. + transposing abij + The total correlation energy is -0.164912272036 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.11760101E-08. + Largest element of DIIS residual : -0.14211296E-10. + transposing abij + The total correlation energy is -0.164912272006 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.12410010E-09. + Largest element of DIIS residual : -0.47280462E-11. + transposing abij + The total correlation energy is -0.164912272010 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.59265030E-10. + Largest element of DIIS residual : -0.22393760E-11. + Amplitude equations converged in 25iterations. + The total correlation energy is -0.164912272012 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01641 [ 2 5 ] 0.01349 [ 2 11 ] 0.01290 +[ 2 16 ]-0.01080 [ 2 10 ] 0.00955 [ 2 21 ] 0.00546 +[ 2 6 ]-0.00406 [ 2 20 ]-0.00347 [ 4 105 ]-0.00241 +[ 3 66 ]-0.00241 [ 4 108 ] 0.00220 [ 3 69 ] 0.00220 +[ 1 20 ]-0.00120 [ 1 11 ] 0.00113 [ 2 30 ]-0.00112 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 192 symmetry allowed elements): 0.0302607277. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 105 66]-0.01297 [ 4 3 144 15]-0.01220 [ 4 3 141 9]-0.01065 +[ 4 2 237 168]-0.01058 [ 3 2 209 168]-0.01058 [ 4 3 141 15] 0.01023 +[ 4 3 144 9] 0.01023 [ 3 2 212 168] 0.01015 [ 4 2 240 168] 0.01015 +[ 4 3 105 69] 0.00979 [ 4 3 108 66] 0.00979 [ 4 3 105 63] 0.00949 +[ 4 3 102 66] 0.00949 [ 4 3 108 69]-0.00897 [ 4 2 105 11] 0.00777 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 29185 symmetry allowed elements): 0.0606023029. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 13 ] 0.02175 [ 2 7 ]-0.02158 [ 2 6 ] 0.01063 +[ 2 19 ]-0.01017 [ 2 4 ] 0.01003 [ 2 3 ]-0.00965 +[ 2 9 ]-0.00575 [ 2 28 ] 0.00199 [ 2 18 ]-0.00089 +[ 1 19 ]-0.00079 [ 2 30 ] 0.00062 [ 1 9 ]-0.00060 +[ 1 28 ] 0.00059 [ 1 13 ] 0.00056 [ 1 18 ] 0.00055 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 114 symmetry allowed elements): 0.0372814845. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 74 60]-0.00140 [ 2 1 114 100]-0.00140 [ 2 1 182 168]-0.00130 +[ 2 1 80 60] 0.00129 [ 2 1 120 100] 0.00129 [ 2 1 188 168] 0.00126 +[ 2 1 188 176] 0.00089 [ 2 1 68 60] 0.00089 [ 2 1 108 100] 0.00089 +[ 2 1 80 68] 0.00088 [ 2 1 120 108] 0.00088 [ 2 1 80 65]-0.00083 +[ 2 1 120 105]-0.00083 [ 2 1 188 173]-0.00081 [ 2 1 74 65] 0.00075 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0055392720. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 168 168]-0.12134 [ 2 2 168 170]-0.02803 [ 4 2 237 168]-0.02602 +[ 3 2 209 168]-0.02602 [ 3 2 212 168] 0.02567 [ 4 2 240 168] 0.02567 +[ 4 2 141 60]-0.02516 [ 3 2 141 100]-0.02516 [ 4 2 9 100] 0.02516 +[ 3 2 9 60]-0.02516 [ 3 2 15 60] 0.02418 [ 4 2 144 60] 0.02418 +[ 4 2 15 100]-0.02418 [ 3 2 144 100] 0.02418 [ 2 2 170 168]-0.02367 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 81712 symmetry allowed elements): 0.1955705910. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.143398501834 -54.031459389235 DIIS + 1 -0.157238904557 -54.045299791958 DIIS + 2 -0.161630186868 -54.049691074269 DIIS + 3 -0.164369570009 -54.052430457411 DIIS + 4 -0.164833029247 -54.052893916648 DIIS + 5 -0.164904899251 -54.052965786652 DIIS + 6 -0.164909261107 -54.052970148508 DIIS + 7 -0.164910933788 -54.052971821189 DIIS + 8 -0.164911951199 -54.052972838601 DIIS + 9 -0.164912138688 -54.052973026089 DIIS + 10 -0.164912219960 -54.052973107361 DIIS + 11 -0.164912232330 -54.052973119731 DIIS + 12 -0.164912252334 -54.052973139735 DIIS + 13 -0.164912276130 -54.052973163532 DIIS + 14 -0.164912265096 -54.052973152497 DIIS + 15 -0.164912269272 -54.052973156673 DIIS + 16 -0.164912270220 -54.052973157622 DIIS + 17 -0.164912271569 -54.052973158970 DIIS + 18 -0.164912271781 -54.052973159182 DIIS + 19 -0.164912272019 -54.052973159421 DIIS + 20 -0.164912271890 -54.052973159291 DIIS + 21 -0.164912271954 -54.052973159356 DIIS + 22 -0.164912271974 -54.052973159375 DIIS + 23 -0.164912272036 -54.052973159438 DIIS + 24 -0.164912272006 -54.052973159407 DIIS + 25 -0.164912272012 -54.052973159413 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.88806088740114 a.u. + The correlation energy is -0.16491227201153 a.u. + The total energy is -54.05297315941267 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 14666.05/ 8240.18 seconds. +--executable xvcc finished with status 0 in 8240.33 seconds (walltime). + The final electronic energy is -54.052973159412666 a.u. + This computation required 8651.42 seconds (walltime). diff --git a/N+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDpT.txt b/N+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDpT.txt new file mode 100644 index 0000000..efd698f --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDpT.txt @@ -0,0 +1,2143 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra294 + Sun 24 Mar 2024 03:38:53 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=30 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV6Z-EMOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 279 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 2.04 seconds. +--executable xjoda finished with status 0 in 2.40 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 22 13 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 246.262000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.187000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 62.6260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.5810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.9260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 16 12 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.14800000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.969600000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.439900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.197800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.603000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 270.142000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 123.465000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 56.4280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 25.7900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.7870000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 10 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 199.920000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 87.1110000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 37.9570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.5390000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 105.346000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.5300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 13.3700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 67.1880000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 52.0500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 1.1714440624 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 2 + : 3.7623155081 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : P + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 9.9907394657 + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.21/ 0.22 SECONDS. + @TWOEL-I, 1840768 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17046861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 9616124 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 42389562 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 70893315. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 310.25/ 310.83 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 310.50/ 311.60 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 311.69 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 28610 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 0.09 seconds. +--executable xvmol2ja finished with status 0 in 0.15 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 279 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 59 + 2 40 + 3 40 + 4 28 + 5 40 + 6 28 + 7 28 + 8 16 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 5506270 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 42 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.666413436986588 0.9411126112D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.790050046959642 0.5087271828D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852168144396842 0.1570172832D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887213291596744 0.7315123586D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.888029130425529 0.1400163831D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.888058830951302 0.2496855663D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.888060616330208 0.7433280314D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.888060887003462 0.1890558450D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.888060887390978 0.7331873499D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.888060887400577 0.1956161687D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.888060887401359 0.3952943908D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.888060887401330 0.1812305261D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.888060887401345 0.1758374613D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.888060887401409 0.1563285890D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.888060887401210 0.5790068425D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3207329115 -444.1097206236 Ag Ag (1) + 2 2 -1.6128378037 -43.8875478377 Ag Ag (1) + 3 100 -1.1101372023 -30.2083690373 u B3u (3) + 4 60 -1.1101372023 -30.2083690373 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 168 -0.4672991917 -12.7158574674 Au B1u (5) + 6 3 -0.1366748433 -3.7191115612 Ag Ag (1) + 7 101 -0.0939323630 -2.5560295420 u B3u (3) + 8 61 -0.0939323630 -2.5560295420 u B2u (2) + 9 169 -0.0888085699 -2.4166040458 Au B1u (5) + 10 4 0.0357121966 0.9717782749 Ag Ag (1) + 11 208 0.0365121818 0.9935469779 g B3g (6) + 12 236 0.0365121818 0.9935469779 g B2g (7) + 13 5 0.0391171647 1.0644321653 g Ag (1) + 14 140 0.0391171647 1.0644321653 g B1g (4) + 15 62 0.0723023057 1.9674457621 u B2u (2) + 16 102 0.0723023057 1.9674457621 u B3u (3) + 17 170 0.0877101526 2.3867145898 Au B1u (5) + 18 6 0.1641617350 4.4670679115 Ag Ag (1) + 19 171 0.3570431423 9.7156378362 Au B1u (5) + 20 63 0.3579194448 9.7394832379 u B2u (2) + 21 103 0.3579194448 9.7394832379 u B3u (3) + 22 172 0.3605638831 9.8114420635 u B1u (5) + 23 264 0.3605638831 9.8114420635 u Au (8) + 24 64 0.3650301632 9.9329757242 u B2u (2) + 25 104 0.3650301632 9.9329757242 u B3u (3) + 26 141 0.4771946658 12.9851270084 g B1g (4) + 27 7 0.4771946658 12.9851270084 g Ag (1) + 28 237 0.4805332346 13.0759740819 g B2g (7) + 29 209 0.4805332346 13.0759740819 g B3g (6) + 30 8 0.4818316858 13.1113067352 Ag Ag (1) + 31 65 0.5939963227 16.1634616761 u B2u (2) + 32 105 0.5939963227 16.1634616761 u B3u (3) + 33 173 0.6250467709 17.0083873260 Au B1u (5) + 34 9 1.1542137925 31.4077540340 Ag Ag (1) + 35 10 1.2962811577 35.2736035776 Ag Ag (1) + 36 238 1.2973109878 35.3016266792 g B2g (7) + 37 210 1.2973109878 35.3016266792 g B3g (6) + 38 11 1.3004099718 35.3859543189 g Ag (1) + 39 142 1.3004099718 35.3859543189 g B1g (4) + 40 211 1.3056010516 35.5272107832 g B3g (6) + 41 239 1.3056010516 35.5272107832 g B2g (7) + 42 12 1.3129072418 35.7260223255 g Ag (1) + 43 143 1.3129072418 35.7260223255 g B1g (4) + 44 174 1.4220863799 38.6969377108 Au B1u (5) + 45 106 1.4240190165 38.7495274261 u B3u (3) + 46 66 1.4240190165 38.7495274261 u B2u (2) + 47 175 1.4298216593 38.9074253639 u B1u (5) + 48 265 1.4298216593 38.9074253639 u Au (8) + 49 67 1.4395252805 39.1714743208 u B2u (2) + 50 107 1.4395252805 39.1714743208 u B3u (3) + 51 13 1.5646377078 42.5759565492 g Ag (1) + 52 144 1.5646377078 42.5759565492 g B1g (4) + 53 212 1.5745483660 42.8456392686 g B3g (6) + 54 240 1.5745483660 42.8456392686 g B2g (7) + 55 14 1.5782094219 42.9452616648 Ag Ag (1) + 56 68 1.9997668288 54.4164218891 u B2u (2) + 57 108 1.9997668288 54.4164218891 u B3u (3) + 58 176 2.0243488808 55.0853335312 Au B1u (5) + 59 177 3.0491432484 82.9714059734 Au B1u (5) + 60 69 3.0502428656 83.0013280795 u B2u (2) + 61 109 3.0502428656 83.0013280795 u B3u (3) + 62 178 3.0535456442 83.0912012529 u B1u (5) + 63 266 3.0535456442 83.0912012529 u Au (8) + 64 70 3.0590634229 83.2413476442 u B2u (2) + 65 110 3.0590634229 83.2413476442 u B3u (3) + 66 179 3.0668161375 83.4523097348 B1u (5) + 67 267 3.0668161375 83.4523097348 Au (8) + 68 71 3.0768321403 83.7248590283 u B2u (2) + 69 111 3.0768321403 83.7248590283 u B3u (3) + 70 180 3.7327460853 101.5731848610 Au B1u (5) + 71 112 3.7358899593 101.6587340236 u B3u (3) + 72 72 3.7358899593 101.6587340236 u B2u (2) + 73 268 3.7453174253 101.9152684149 u Au (8) + 74 181 3.7453174253 101.9152684149 u B1u (5) + 75 73 3.7610299487 102.3428279124 u B2u (2) + 76 113 3.7610299487 102.3428279124 u B3u (3) + 77 15 3.8821549454 105.6388066363 Ag Ag (1) + 78 213 3.8844373444 105.7009138726 g B3g (6) + 79 241 3.8844373444 105.7009138726 g B2g (7) + 80 16 3.8912852132 105.8872538560 g Ag (1) + 81 145 3.8912852132 105.8872538560 g B1g (4) + 82 214 3.9026923968 106.1976591013 g B3g (6) + 83 242 3.9026923968 106.1976591013 g B2g (7) + 84 17 3.9186112627 106.6308334649 g Ag (1) + 85 146 3.9186112627 106.6308334649 g B1g (4) + 86 18 4.0980985994 111.5149321983 Ag Ag (1) + 87 215 4.2185918505 114.7937202509 g B3g (6) + 88 243 4.2185918505 114.7937202509 g B2g (7) + 89 19 4.2186165911 114.7943934772 Ag Ag (1) + 90 20 4.2203249581 114.8408805069 g Ag (1) + 91 147 4.2203249581 114.8408805069 g B1g (4) + 92 182 5.4603941644 148.5848791216 Au B1u (5) + 93 74 5.4659315217 148.7355582749 u B2u (2) + 94 114 5.4659315217 148.7355582749 u B3u (3) + 95 21 6.7318690964 183.1834709815 Ag Ag (1) + 96 244 6.7331305079 183.2177957322 g B2g (7) + 97 216 6.7331305079 183.2177957322 g B3g (6) + 98 22 6.7369174872 183.3208446770 g Ag (1) + 99 148 6.7369174872 183.3208446770 g B1g (4) + 100 245 6.7432382977 183.4928426768 g B2g (7) + 101 217 6.7432382977 183.4928426768 g B3g (6) + 102 23 6.7521068089 183.7341671357 g Ag (1) + 103 149 6.7521068089 183.7341671357 g B1g (4) + 104 246 6.7635426451 184.0453520572 XXXX XXXX (7) + 105 218 6.7635426451 184.0453520572 XXXX XXXX (6) + 106 24 6.7775714018 184.4270939353 XXXX XXXX (1) + 107 150 6.7775714018 184.4270939353 XXXX XXXX (4) + 108 183 7.8459143648 213.4981839032 Au B1u (5) + 109 75 7.8480712687 213.5568762430 u B2u (2) + 110 115 7.8480712687 213.5568762430 u B3u (3) + 111 184 7.8545479574 213.7331159037 u B1u (5) + 112 269 7.8545479574 213.7331159037 u Au (8) + 113 116 7.8653623979 214.0273917900 u B3u (3) + 114 76 7.8653623979 214.0273917900 u B2u (2) + 115 185 7.8805446554 214.4405220183 B1u (5) + 116 270 7.8805446554 214.4405220183 Au (8) + 117 117 7.9001370727 214.9736587983 u B3u (3) + 118 77 7.9001370727 214.9736587983 u B2u (2) + 119 186 8.7211049256 237.3133298021 Au B1u (5) + 120 118 8.7262003771 237.4519840864 u B3u (3) + 121 78 8.7262003771 237.4519840865 u B2u (2) + 122 187 8.7414928036 237.8681121669 u B1u (5) + 123 271 8.7414928036 237.8681121669 u Au (8) + 124 119 8.7670085094 238.5624298208 u B2u (3) + 125 79 8.7670085094 238.5624298208 u B3u (2) + 126 25 9.6121974899 261.5611912132 Ag Ag (1) + 127 247 9.6159278735 261.6627001121 g B2g (7) + 128 219 9.6159278735 261.6627001121 g B3g (6) + 129 26 9.6271129372 261.9670611685 g Ag (1) + 130 151 9.6271129372 261.9670611685 g B1g (4) + 131 220 9.6457329258 262.4737368175 g B3g (6) + 132 248 9.6457329258 262.4737368175 g B2g (7) + 133 27 9.6717510051 263.1817247494 g Ag (1) + 134 152 9.6717510051 263.1817247494 g B1g (4) + 135 28 10.5892365018 288.1477743642 Ag Ag (1) + 136 221 10.5967555552 288.3523782074 g B3g (6) + 137 249 10.5967555552 288.3523782074 g B2g (7) + 138 29 10.6195787522 288.9734289727 g Ag (1) + 139 153 10.6195787522 288.9734289727 g B1g (4) + 140 30 12.4404195495 338.5210260173 Ag Ag (1) + 141 188 13.9304197136 379.0659917498 Au B1u (5) + 142 80 13.9646792737 379.9982417736 u B2u (2) + 143 120 13.9646792737 379.9982417736 u B3u (3) + 144 31 16.7180943416 454.9224748461 Ag Ag (1) + 145 222 16.7202474398 454.9810636262 g B3g (6) + 146 250 16.7202474398 454.9810636262 g B2g (7) + 147 154 16.7267101263 455.1569222666 g B1g (4) + 148 32 16.7267101263 455.1569222666 g Ag (1) + 149 251 16.7374925988 455.4503282612 g B2g (7) + 150 223 16.7374925988 455.4503282612 g B3g (6) + 151 33 16.7526119269 455.8617460952 g Ag (1) + 152 155 16.7526119269 455.8617460952 g B1g (4) + 153 252 16.7720921639 456.3918302929 XXXX XXXX (7) + 154 224 16.7720921639 456.3918302929 XXXX XXXX (6) + 155 34 16.7959645080 457.0414298007 XXXX XXXX (1) + 156 156 16.7959645080 457.0414298007 XXXX XXXX (4) + 157 189 19.5949487172 533.2056622463 Au B1u (5) + 158 81 19.5981779970 533.2935354168 u B2u (2) + 159 121 19.5981779970 533.2935354168 u B3u (3) + 160 190 19.6078668498 533.5571825057 u B1u (5) + 161 272 19.6078668498 533.5571825057 u Au (8) + 162 82 19.6240192898 533.9967127450 u B2u (2) + 163 122 19.6240192898 533.9967127450 u B3u (3) + 164 191 19.6466448923 534.6123866870 B1u (5) + 165 273 19.6466448923 534.6123866870 Au (8) + 166 83 19.6757620642 535.4047052154 u B2u (2) + 167 123 19.6757620642 535.4047052154 u B3u (3) + 168 192 20.0236571127 544.8714107644 Au B1u (5) + 169 84 20.0302698610 545.0513527923 u B2u (2) + 170 124 20.0302698610 545.0513527923 u B3u (3) + 171 193 20.0501286703 545.5917384681 u B1u (5) + 172 274 20.0501286703 545.5917384681 u Au (8) + 173 85 20.0832968589 546.4942907629 u B2u (2) + 174 125 20.0832968589 546.4942907629 u B3u (3) + 175 35 23.2271311756 632.0423717018 Ag Ag (1) + 176 225 23.2317645252 632.1684515539 g B3g (6) + 177 253 23.2317645252 632.1684515539 g B2g (7) + 178 36 23.2456691931 632.5468168037 g Ag (1) + 179 157 23.2456691931 632.5468168038 g B1g (4) + 180 226 23.2688590382 633.1778445693 g B3g (6) + 181 254 23.2688590382 633.1778445693 g B2g (7) + 182 37 23.3013572134 634.0621648732 g Ag (1) + 183 158 23.3013572134 634.0621648732 g B1g (4) + 184 38 26.1603296701 711.8587605225 Ag Ag (1) + 185 255 26.1721750094 712.1810885924 g B2g (7) + 186 227 26.1721750094 712.1810885924 g B3g (6) + 187 39 26.2078087608 713.1507322635 g Ag (1) + 188 159 26.2078087608 713.1507322635 g B1g (4) + 189 40 34.1582957630 929.4944822970 Ag Ag (1) + 190 194 35.2118009876 958.1618168787 Au B1u (5) + 191 126 35.2571672548 959.3962957686 u B3u (3) + 192 86 35.2571672548 959.3962957686 u B2u (2) + 193 195 58.3953579580 1589.0184741748 Au B1u (5) + 194 127 58.4013541714 1589.1816394373 u B3u (3) + 195 87 58.4013541714 1589.1816394373 u B2u (2) + 196 196 58.4193447637 1589.6711883406 u B1u (5) + 197 275 58.4193447637 1589.6711883406 u Au (8) + 198 128 58.4493357100 1590.4872834788 u B3u (3) + 199 88 58.4493357100 1590.4872834788 u B2u (2) + 200 41 65.3285540548 1777.6803313535 Ag Ag (1) + 201 256 65.3399725031 1777.9910431273 g B2g (7) + 202 228 65.3399725031 1777.9910431273 g B3g (6) + 203 42 65.3742268835 1778.9231522068 g Ag (1) + 204 160 65.3742268835 1778.9231522068 g B1g (4) + 205 43 85.1047287070 2315.8174019985 Ag Ag (1) + 206 197 86.7915750309 2361.7188240556 Au B1u (5) + 207 129 86.8320095374 2362.8191029138 u B3u (3) + 208 89 86.8320095374 2362.8191029139 u B2u (2) + 209 44 102.4023985735 2786.5109286623 Ag Ag (1) + 210 257 102.4058070136 2786.6036770341 g B2g (7) + 211 229 102.4058070136 2786.6036770341 g B3g (6) + 212 45 102.4160333423 2786.8819495848 g Ag (1) + 213 161 102.4160333423 2786.8819495848 g B1g (4) + 214 230 102.4330805853 2787.3458286507 g B3g (6) + 215 258 102.4330805853 2787.3458286507 g B2g (7) + 216 162 102.4569537896 2787.9954515638 g B1g (4) + 217 46 102.4569537896 2787.9954515638 g Ag (1) + 218 47 161.0809436207 4383.2353152976 Ag Ag (1) + 219 259 161.0893269842 4383.4634382154 g B2g (7) + 220 231 161.0893269842 4383.4634382154 g B3g (6) + 221 163 161.1144618774 4384.1473934314 g B1g (4) + 222 48 161.1144618774 4384.1473934314 g Ag (1) + 223 198 175.9872908904 4788.8576459448 Au B1u (5) + 224 130 175.9912290038 4788.9648074585 u B3u (3) + 225 90 175.9912290038 4788.9648074585 u B2u (2) + 226 199 176.0030425232 4789.2862696645 u B1u (5) + 227 276 176.0030425232 4789.2862696645 u Au (8) + 228 131 176.0227290202 4789.8219664833 u B3u (3) + 229 91 176.0227290202 4789.8219664833 u B2u (2) + 230 49 196.4107604882 5344.6085075306 Ag Ag (1) + 231 200 206.8245456627 5627.9820085588 Au B1u (5) + 232 132 206.8532479702 5628.7630380523 u B3u (3) + 233 92 206.8532479702 5628.7630380524 u B2u (2) + 234 201 319.9563570469 8706.4551028708 Au B1u (5) + 235 133 319.9578544051 8706.4958480586 u B3u (3) + 236 93 319.9578544051 8706.4958480586 u B2u (2) + 237 202 319.9623465573 8706.6180857353 u B1u (5) + 238 277 319.9623465573 8706.6180857353 u Au (8) + 239 94 319.9698337366 8706.8218222410 u B2u (2) + 240 134 319.9698337366 8706.8218222410 u B3u (3) + 241 203 319.9803163313 8707.1070681442 B1u (5) + 242 278 319.9803163313 8707.1070681442 Au (8) + 243 135 319.9937948853 8707.4738382437 u B3u (3) + 244 95 319.9937948853 8707.4738382437 u B2u (2) + 245 50 373.7605989025 10170.5429565507 Ag Ag (1) + 246 232 373.7623063569 10170.5894187472 g B3g (6) + 247 260 373.7623063569 10170.5894187472 g B2g (7) + 248 164 373.7674287627 10170.7288064937 g B1g (4) + 249 51 373.7674287627 10170.7288064937 g Ag (1) + 250 233 373.7759662476 10170.9611232679 g B3g (6) + 251 261 373.7759662476 10170.9611232680 g B2g (7) + 252 52 373.7879190254 10171.2863748876 g Ag (1) + 253 165 373.7879190254 10171.2863748877 g B1g (4) + 254 53 393.0632584295 10695.7950255784 Ag Ag (1) + 255 234 393.0683079716 10695.9324306038 g B3g (6) + 256 262 393.0683079716 10695.9324306038 g B2g (7) + 257 54 393.0834485261 10696.3444260382 g Ag (1) + 258 166 393.0834485261 10696.3444260382 g B1g (4) + 259 55 437.5399498977 11906.0673294843 Ag Ag (1) + 260 204 488.6360817518 13296.4637636228 Au B1u (5) + 261 96 488.6531107946 13296.9271474339 u B2u (2) + 262 136 488.6531107946 13296.9271474339 u B3u (3) + 263 205 531.0870165708 14451.6124266705 Au B1u (5) + 264 97 531.0889174158 14451.6641512924 u B2u (2) + 265 137 531.0889174158 14451.6641512924 u B3u (3) + 266 206 531.0946203820 14451.8193368910 u B1u (5) + 267 279 531.0946203820 14451.8193368910 u Au (8) + 268 98 531.1041267668 14452.0780187743 u B2u (2) + 269 138 531.1041267668 14452.0780187743 u B3u (3) + 270 56 981.8669174331 26717.9571380477 Ag Ag (1) + 271 57 983.4452949521 26760.9069738675 Ag Ag (1) + 272 235 983.4477032194 26760.9725061513 g B3g (6) + 273 263 983.4477032194 26760.9725061514 g B2g (7) + 274 58 983.4550035957 26761.1711594917 g Ag (1) + 275 167 983.4550035957 26761.1711594918 g B1g (4) + 276 207 1180.4414692047 32121.4453997888 Au B1u (5) + 277 139 1180.4496573299 32121.6682100036 u B3u (3) + 278 99 1180.4496573299 32121.6682100036 u B2u (2) + 279 59 3155.1574860876 85856.2000413091 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2485530587 -442.1456069757 Ag Ag (1) + 2 2 -1.3119979673 -35.7012797069 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 168 -0.3983277566 -10.8390493041 Au B1u (5) + 4 100 -0.3316985054 -9.0259752033 u B3u (3) + 5 60 -0.3316985054 -9.0259752033 u B2u (2) + 6 3 -0.1286932386 -3.5019210573 Ag Ag (1) + 7 169 -0.0855257179 -2.3272730999 Au B1u (5) + 8 101 -0.0787730375 -2.1435233245 u B3u (3) + 9 61 -0.0787730375 -2.1435233245 u B2u (2) + 10 4 0.0388301113 1.0566210472 Ag Ag (1) + 11 236 0.0407953049 1.1100966827 g B2g (7) + 12 208 0.0407953049 1.1100966827 g B3g (6) + 13 5 0.0465693198 1.2672156165 g Ag (1) + 14 140 0.0465693198 1.2672156165 g B1g (4) + 15 170 0.0958561277 2.6083778409 Au B1u (5) + 16 102 0.1113375068 3.0296475856 u B3u (3) + 17 62 0.1113375068 3.0296475856 u B2u (2) + 18 6 0.1840950248 5.0094803017 Ag Ag (1) + 19 171 0.3585675847 9.7571200219 Au B1u (5) + 20 103 0.3596175245 9.7856903371 u B3u (3) + 21 63 0.3596175245 9.7856903371 u B2u (2) + 22 172 0.3627743526 9.8715919964 u B1u (5) + 23 264 0.3627743526 9.8715919964 u Au (8) + 24 64 0.3680982725 10.0164632217 u B2u (2) + 25 104 0.3680982725 10.0164632217 u B3u (3) + 26 7 0.5029504994 13.6859788717 Ag Ag (1) + 27 209 0.5094019183 13.8615309024 g B3g (6) + 28 237 0.5094019183 13.8615309024 g B2g (7) + 29 8 0.5282974014 14.3757031380 g Ag (1) + 30 141 0.5282974014 14.3757031380 g B1g (4) + 31 173 0.6418425417 17.4654234841 Au B1u (5) + 32 65 0.6736764632 18.3316685280 u B2u (2) + 33 105 0.6736764632 18.3316685280 u B3u (3) + 34 9 1.2010486259 32.6821946419 Ag Ag (1) + 35 10 1.2994955461 35.3610715316 Ag Ag (1) + 36 210 1.3006997317 35.3938390888 g B3g (6) + 37 238 1.3006997317 35.3938390888 g B2g (7) + 38 11 1.3043256469 35.4925052555 g Ag (1) + 39 142 1.3043256469 35.4925052555 g B1g (4) + 40 211 1.3104147361 35.6581977968 g B3g (6) + 41 239 1.3104147361 35.6581977968 g B2g (7) + 42 12 1.3190456476 35.8930568401 g Ag (1) + 43 143 1.3190456476 35.8930568401 g B1g (4) + 44 174 1.4350278260 39.0490923618 Au B1u (5) + 45 106 1.4384762818 39.1429296146 u B3u (3) + 46 66 1.4384762818 39.1429296146 u B2u (2) + 47 175 1.4488042524 39.4239679832 u B1u (5) + 48 265 1.4488042524 39.4239679832 u Au (8) + 49 67 1.4661088135 39.8948490296 u B2u (2) + 50 107 1.4661088135 39.8948490296 u B3u (3) + 51 13 1.6262716023 44.2531000840 Ag Ag (1) + 52 240 1.6391085394 44.6024108989 g B2g (7) + 53 212 1.6391085394 44.6024108989 g B3g (6) + 54 14 1.6773182054 45.6421487705 g Ag (1) + 55 144 1.6773182054 45.6421487705 g B1g (4) + 56 176 2.0489480651 55.7547113659 Au B1u (5) + 57 68 2.1010517643 57.1725251004 u B2u (2) + 58 108 2.1010517643 57.1725251004 u B3u (3) + 59 177 3.0540248136 83.1042401166 Au B1u (5) + 60 109 3.0553034344 83.1390331570 u B3u (3) + 61 69 3.0553034344 83.1390331570 u B2u (2) + 62 178 3.0591446831 83.2435588480 u B1u (5) + 63 266 3.0591446831 83.2435588480 u Au (8) + 64 70 3.0655649252 83.4182625175 u B2u (2) + 65 110 3.0655649252 83.4182625175 u B3u (3) + 66 179 3.0745921240 83.6639050840 B1u (5) + 67 267 3.0745921240 83.6639050840 Au (8) + 68 71 3.0862669380 83.9815929252 u B2u (2) + 69 111 3.0862669380 83.9815929252 u B3u (3) + 70 180 3.7640743785 102.4256710595 Au B1u (5) + 71 112 3.7708319910 102.6095550453 u B3u (3) + 72 72 3.7708319910 102.6095550453 u B2u (2) + 73 181 3.7911429030 103.1622430578 u B1u (5) + 74 268 3.7911429030 103.1622430578 u Au (8) + 75 113 3.8252312762 104.0898348495 u B3u (3) + 76 73 3.8252312762 104.0898348495 u B2u (2) + 77 15 3.8980687542 106.0718433891 Ag Ag (1) + 78 213 3.9012517446 106.1584569621 g B3g (6) + 79 241 3.9012517446 106.1584569621 g B2g (7) + 80 16 3.9108216504 106.4188673368 g Ag (1) + 81 145 3.9108216504 106.4188673368 g B1g (4) + 82 214 3.9268550760 106.8551590290 g B3g (6) + 83 242 3.9268550760 106.8551590290 g B2g (7) + 84 17 3.9495131415 107.4717163363 g Ag (1) + 85 146 3.9495131415 107.4717163363 g B1g (4) + 86 18 4.1602469307 113.2060742711 Ag Ag (1) + 87 19 4.2761845406 116.3608970227 Ag Ag (1) + 88 215 4.2933717604 116.8285850499 g B3g (6) + 89 243 4.2933717604 116.8285850499 g B2g (7) + 90 20 4.3485651894 118.3304746098 g Ag (1) + 91 147 4.3485651894 118.3304746098 g B1g (4) + 92 182 5.4878405510 149.3317332717 Au B1u (5) + 93 74 5.5589773212 151.2674631985 u B2u (2) + 94 114 5.5589773212 151.2674631985 u B3u (3) + 95 21 6.7397455718 183.3978007724 Ag Ag (1) + 96 216 6.7412055734 183.4375294350 g B3g (6) + 97 244 6.7412055734 183.4375294350 g B2g (7) + 98 148 6.7455895573 183.5568237014 g B1g (4) + 99 22 6.7455895573 183.5568237014 g Ag (1) + 100 245 6.7529095322 183.7560103455 g B2g (7) + 101 217 6.7529095322 183.7560103455 g B3g (6) + 102 23 6.7631857544 184.0356405681 g Ag (1) + 103 149 6.7631857544 184.0356405681 g B1g (4) + 104 246 6.7764471064 184.3965003009 XXXX XXXX (7) + 105 218 6.7764471064 184.3965003009 XXXX XXXX (6) + 106 24 6.7927316628 184.8396256090 XXXX XXXX (1) + 107 150 6.7927316628 184.8396256090 XXXX XXXX (4) + 108 183 7.8615663079 213.9240949291 Au B1u (5) + 109 75 7.8643016697 213.9985279065 u B2u (2) + 110 115 7.8643016697 213.9985279065 u B3u (3) + 111 184 7.8725182394 214.2221121348 u B1u (5) + 112 269 7.8725182394 214.2221121349 u Au (8) + 113 116 7.8862478332 214.5957133776 u B3u (3) + 114 76 7.8862478332 214.5957133776 u B2u (2) + 115 185 7.9055446881 215.1208074945 B1u (5) + 116 270 7.9055446881 215.1208074945 Au (8) + 117 77 7.9304873327 215.7995313595 u B2u (2) + 118 117 7.9304873327 215.7995313595 u B3u (3) + 119 186 8.7613260437 238.4078020674 Au B1u (5) + 120 118 8.7709559906 238.6698462451 u B3u (3) + 121 78 8.7709559906 238.6698462451 u B2u (2) + 122 187 8.7999191962 239.4579751365 u B1u (5) + 123 271 8.7999191962 239.4579751365 u Au (8) + 124 119 8.8484850903 240.7795203003 u B3u (3) + 125 79 8.8484850903 240.7795203003 u B2u (2) + 126 25 9.6413092353 262.3533620798 Ag Ag (1) + 127 247 9.6467655825 262.5018368340 g B2g (7) + 128 219 9.6467655825 262.5018368340 g B3g (6) + 129 26 9.6631484536 262.9476374216 g Ag (1) + 130 151 9.6631484536 262.9476374216 g B1g (4) + 131 220 9.6905110955 263.6922127618 g B3g (6) + 132 248 9.6905110955 263.6922127618 g B2g (7) + 133 152 9.7289785265 264.7389647757 g B1g (4) + 134 27 9.7289785265 264.7389647757 g Ag (1) + 135 28 10.6360533372 289.4217252208 Ag Ag (1) + 136 221 10.6571656886 289.9962215105 g B3g (6) + 137 249 10.6571656886 289.9962215105 g B2g (7) + 138 29 10.7210014234 291.7332801628 g Ag (1) + 139 153 10.7210014234 291.7332801628 g B1g (4) + 140 30 12.4928281177 339.9471356601 Ag Ag (1) + 141 188 13.9538102365 379.7024802374 Au B1u (5) + 142 80 14.0327373618 381.8501965027 u B2u (2) + 143 120 14.0327373618 381.8501965027 u B3u (3) + 144 31 16.7351586763 455.3868189999 Ag Ag (1) + 145 222 16.7377485722 455.4572936521 g B3g (6) + 146 250 16.7377485722 455.4572936521 g B2g (7) + 147 32 16.7455236336 455.6688638290 g Ag (1) + 148 154 16.7455236336 455.6688638290 g B1g (4) + 149 251 16.7585000460 456.0219699616 g B2g (7) + 150 223 16.7585000460 456.0219699616 g B3g (6) + 151 33 16.7767050051 456.5173520816 g Ag (1) + 152 155 16.7767050051 456.5173520816 g B1g (4) + 153 252 16.8001770572 457.1560590901 XXXX XXXX (7) + 154 224 16.8001770572 457.1560590901 XXXX XXXX (6) + 155 156 16.8289666000 457.9394623785 XXXX XXXX (4) + 156 34 16.8289666000 457.9394623785 XXXX XXXX (1) + 157 189 19.6197635553 533.8809083200 Au B1u (5) + 158 121 19.6239592553 533.9950791221 u B3u (3) + 159 81 19.6239592553 533.9950791221 u B2u (2) + 160 190 19.6365408535 534.3374418141 u B1u (5) + 161 272 19.6365408535 534.3374418141 u Au (8) + 162 122 19.6574974997 534.9077011484 u B3u (3) + 163 82 19.6574974997 534.9077011484 u B2u (2) + 164 273 19.6868264898 535.7057835422 Au (8) + 165 191 19.6868264898 535.7057835422 B1u (5) + 166 123 19.7245474060 536.7322218571 u B3u (3) + 167 83 19.7245474060 536.7322218571 u B2u (2) + 168 192 20.0593437221 545.8424927740 Au B1u (5) + 169 84 20.0698621912 546.1287148707 u B2u (2) + 170 124 20.0698621912 546.1287148707 u B3u (3) + 171 193 20.1014872317 546.9892759714 u B1u (5) + 172 274 20.1014872317 546.9892759714 u Au (8) + 173 85 20.1544360761 548.4300872779 u B2u (2) + 174 125 20.1544360761 548.4300872779 u B3u (3) + 175 35 23.2577314652 632.8750479133 Ag Ag (1) + 176 225 23.2641939544 633.0509011843 g B3g (6) + 177 253 23.2641939544 633.0509011843 g B2g (7) + 178 36 23.2835982918 633.5789200486 g Ag (1) + 179 157 23.2835982918 633.5789200486 g B1g (4) + 180 226 23.3159965899 634.4605225601 g B3g (6) + 181 254 23.3159965899 634.4605225601 g B2g (7) + 182 37 23.3614808958 635.6982134486 g Ag (1) + 183 158 23.3614808958 635.6982134486 g B1g (4) + 184 38 26.1901730479 712.6708401195 Ag Ag (1) + 185 255 26.2101352744 713.2140399182 g B2g (7) + 186 227 26.2101352744 713.2140399182 g B3g (6) + 187 39 26.2702522569 714.8499061769 g Ag (1) + 188 159 26.2702522569 714.8499061769 g B1g (4) + 189 40 34.1890275059 930.3307355357 Ag Ag (1) + 190 194 35.2268851089 958.5722766873 Au B1u (5) + 191 126 35.2968316830 960.4756197305 u B3u (3) + 192 86 35.2968316830 960.4756197305 u B2u (2) + 193 195 58.4151816813 1589.5579051117 Au B1u (5) + 194 127 58.4233799359 1589.7809909606 u B3u (3) + 195 87 58.4233799359 1589.7809909606 u B2u (2) + 196 196 58.4479805176 1590.4504068188 u B1u (5) + 197 275 58.4479805176 1590.4504068188 u Au (8) + 198 88 58.4890015064 1591.5666446741 u B2u (2) + 199 128 58.4890015064 1591.5666446741 u B3u (3) + 200 41 65.3435790923 1778.0891834088 Ag Ag (1) + 201 256 65.3589021568 1778.5061451925 g B2g (7) + 202 228 65.3589021568 1778.5061451925 g B3g (6) + 203 42 65.4048759517 1779.7571557517 g Ag (1) + 204 160 65.4048759517 1779.7571557517 g B1g (4) + 205 43 85.1197411111 2316.2259102836 Ag Ag (1) + 206 197 86.7993236661 2361.9296751400 Au B1u (5) + 207 129 86.8509774766 2363.3352467806 u B3u (3) + 208 89 86.8509774766 2363.3352467807 u B2u (2) + 209 44 102.4161361798 2786.8847479341 Ag Ag (1) + 210 229 102.4203834315 2787.0003215299 g B3g (6) + 211 257 102.4203834315 2787.0003215299 g B2g (7) + 212 45 102.4331269739 2787.3470909479 g Ag (1) + 213 161 102.4331269739 2787.3470909479 g B1g (4) + 214 230 102.4543721767 2787.9252023077 g B3g (6) + 215 258 102.4543721767 2787.9252023077 g B2g (7) + 216 162 102.4841280179 2788.7348999092 g B1g (4) + 217 46 102.4841280179 2788.7348999092 g Ag (1) + 218 47 161.0872358322 4383.4065350773 Ag Ag (1) + 219 259 161.0971814095 4383.6771679927 g B2g (7) + 220 231 161.0971814095 4383.6771679927 g B3g (6) + 221 163 161.1269988250 4384.4885411180 g B1g (4) + 222 48 161.1269988250 4384.4885411180 g Ag (1) + 223 198 175.9940750118 4789.0422512753 Au B1u (5) + 224 90 175.9987494328 4789.1694487375 u B2u (2) + 225 130 175.9987494328 4789.1694487375 u B3u (3) + 226 199 176.0127717719 4789.5510159806 u B1u (5) + 227 276 176.0127717719 4789.5510159806 u Au (8) + 228 131 176.0361393155 4790.1868791698 u B3u (3) + 229 91 176.0361393155 4790.1868791698 u B2u (2) + 230 49 196.4174528103 5344.7906148731 Ag Ag (1) + 231 200 206.8279400239 5628.0743738223 Au B1u (5) + 232 132 206.8611654808 5628.9784844701 u B3u (3) + 233 92 206.8611654808 5628.9784844701 u B2u (2) + 234 201 319.9606813491 8706.5727731151 Au B1u (5) + 235 93 319.9623456203 8706.6180602367 u B2u (2) + 236 133 319.9623456203 8706.6180602368 u B3u (3) + 237 202 319.9673385339 8706.7539243245 u B1u (5) + 238 277 319.9673385339 8706.7539243245 u Au (8) + 239 134 319.9756603903 8706.9803735482 u B3u (3) + 240 94 319.9756603903 8706.9803735482 u B2u (2) + 241 203 319.9873116898 8707.2974215268 B1u (5) + 242 278 319.9873116898 8707.2974215269 Au (8) + 243 135 320.0022931335 8707.7050873343 u B3u (3) + 244 95 320.0022931335 8707.7050873343 u B2u (2) + 245 50 373.7637863815 10170.6296922619 Ag Ag (1) + 246 232 373.7656857390 10170.6813764072 g B3g (6) + 247 260 373.7656857390 10170.6813764073 g B2g (7) + 248 164 373.7713838703 10170.8364304420 g B1g (4) + 249 51 373.7713838703 10170.8364304420 g Ag (1) + 250 233 373.7808809519 10171.0948591716 g B3g (6) + 251 261 373.7808809519 10171.0948591717 g B2g (7) + 252 165 373.7941772794 10171.4566706378 g B1g (4) + 253 52 373.7941772794 10171.4566706378 g Ag (1) + 254 53 393.0655424354 10695.8571765388 Ag Ag (1) + 255 262 393.0711392386 10696.0094732964 g B2g (7) + 256 234 393.0711392386 10696.0094732965 g B3g (6) + 257 166 393.0879201495 10696.4661050962 g B1g (4) + 258 54 393.0879201495 10696.4661050962 g Ag (1) + 259 55 437.5426989689 11906.1421355125 Ag Ag (1) + 260 204 488.6373815992 13296.4991342675 Au B1u (5) + 261 96 488.6560494324 13297.0071118335 u B2u (2) + 262 136 488.6560494324 13297.0071118335 u B3u (3) + 263 205 531.0887722714 14451.6602017134 Au B1u (5) + 264 137 531.0908601157 14451.7170148429 u B3u (3) + 265 97 531.0908601157 14451.7170148429 u B2u (2) + 266 279 531.0971241768 14451.8874686121 u Au (8) + 267 206 531.0971241768 14451.8874686121 u B1u (5) + 268 98 531.1075660456 14452.1716063075 u B2u (2) + 269 138 531.1075660456 14452.1716063075 u B3u (3) + 270 56 981.8679228280 26717.9844962345 Ag Ag (1) + 271 57 983.4459946792 26760.9260144099 Ag Ag (1) + 272 235 983.4485629260 26760.9958999584 g B3g (6) + 273 263 983.4485629260 26760.9958999584 g B2g (7) + 274 58 983.4563526554 26761.2078692715 g Ag (1) + 275 167 983.4563526554 26761.2078692716 g B1g (4) + 276 207 1180.4418964575 32121.4570259274 Au B1u (5) + 277 139 1180.4506045115 32121.6939841236 u B3u (3) + 278 99 1180.4506045115 32121.6939841237 u B2u (2) + 279 59 3155.1577512543 85856.2072568638 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 20.36/ 9.59 seconds. +--executable xvscf finished with status 0 in 9.67 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 28610 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 1840768 AO integrals were read. + 2834344 MO integrals (Spin case AAAA) were written to HF2AA. + 2834344 MO integrals (Spin case BBBB) were written to HF2BB. + 5663104 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 9616124 AO integrals were read. + 12758976 MO integrals (Spin case AAAA) were written to HF2AA. + 12758976 MO integrals (Spin case BBBB) were written to HF2BB. + 25517952 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17046861 AO integrals were read. + 24232600 MO integrals (Spin case AAAA) were written to HF2AA. + 24232602 MO integrals (Spin case BBBB) were written to HF2BB. + 48431724 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 42389562 AO integrals were read. + 56067260 MO integrals (Spin case AAAA) were written to HF2AA. + 56067259 MO integrals (Spin case BBBB) were written to HF2BB. + 112134523 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3207329 1 141 0.4771947 4 + 2 -1.6128378 1 142 1.3004100 4 + 3 -1.1101372 2 143 1.3129072 4 + 4 -1.1101372 3 144 1.5646377 4 + 5 -0.1366748 1 145 3.8912852 4 + 6 0.0357122 1 146 3.9186113 4 + 7 0.0391172 1 147 4.2203250 4 + 8 0.1641617 1 148 6.7369175 4 + 9 0.4771947 1 149 6.7521068 4 + 10 0.4818317 1 150 6.7775714 4 + 11 1.1542138 1 151 9.6271129 4 + 12 1.2962812 1 152 9.6717510 4 + 13 1.3004100 1 153 10.6195788 4 + 14 1.3129072 1 154 16.7267101 4 + 15 1.5646377 1 155 16.7526119 4 + 16 1.5782094 1 156 16.7959645 4 + 17 3.8821549 1 157 23.2456692 4 + 18 3.8912852 1 158 23.3013572 4 + 19 3.9186113 1 159 26.2078088 4 + 20 4.0980986 1 160 65.3742269 4 + 21 4.2186166 1 161 102.4160333 4 + 22 4.2203250 1 162 102.4569538 4 + 23 6.7318691 1 163 161.1144619 4 + 24 6.7369175 1 164 373.7674288 4 + 25 6.7521068 1 165 373.7879190 4 + 26 6.7775714 1 166 393.0834485 4 + 27 9.6121975 1 167 983.4550036 4 + 28 9.6271129 1 168 -0.4672992 5 + 29 9.6717510 1 169 -0.0888086 5 + 30 10.5892365 1 170 0.0877102 5 + 31 10.6195788 1 171 0.3570431 5 + 32 12.4404195 1 172 0.3605639 5 + 33 16.7180943 1 173 0.6250468 5 + 34 16.7267101 1 174 1.4220864 5 + 35 16.7526119 1 175 1.4298217 5 + 36 16.7959645 1 176 2.0243489 5 + 37 23.2271312 1 177 3.0491432 5 + 38 23.2456692 1 178 3.0535456 5 + 39 23.3013572 1 179 3.0668161 5 + 40 26.1603297 1 180 3.7327461 5 + 41 26.2078088 1 181 3.7453174 5 + 42 34.1582958 1 182 5.4603942 5 + 43 65.3285541 1 183 7.8459144 5 + 44 65.3742269 1 184 7.8545480 5 + 45 85.1047287 1 185 7.8805447 5 + 46 102.4023986 1 186 8.7211049 5 + 47 102.4160333 1 187 8.7414928 5 + 48 102.4569538 1 188 13.9304197 5 + 49 161.0809436 1 189 19.5949487 5 + 50 161.1144619 1 190 19.6078668 5 + 51 196.4107605 1 191 19.6466449 5 + 52 373.7605989 1 192 20.0236571 5 + 53 373.7674288 1 193 20.0501287 5 + 54 373.7879190 1 194 35.2118010 5 + 55 393.0632584 1 195 58.3953580 5 + 56 393.0834485 1 196 58.4193448 5 + 57 437.5399499 1 197 86.7915750 5 + 58 981.8669174 1 198 175.9872909 5 + 59 983.4452950 1 199 176.0030425 5 + 60 983.4550036 1 200 206.8245457 5 + 61 3155.1574861 1 201 319.9563570 5 + 62 -0.0939324 2 202 319.9623466 5 + 63 0.0723023 2 203 319.9803163 5 + 64 0.3579194 2 204 488.6360818 5 + 65 0.3650302 2 205 531.0870166 5 + 66 0.5939963 2 206 531.0946204 5 + 67 1.4240190 2 207 1180.4414692 5 + 68 1.4395253 2 208 0.0365122 6 + 69 1.9997668 2 209 0.4805332 6 + 70 3.0502429 2 210 1.2973110 6 + 71 3.0590634 2 211 1.3056011 6 + 72 3.0768321 2 212 1.5745484 6 + 73 3.7358900 2 213 3.8844373 6 + 74 3.7610299 2 214 3.9026924 6 + 75 5.4659315 2 215 4.2185919 6 + 76 7.8480713 2 216 6.7331305 6 + 77 7.8653624 2 217 6.7432383 6 + 78 7.9001371 2 218 6.7635426 6 + 79 8.7262004 2 219 9.6159279 6 + 80 8.7670085 2 220 9.6457329 6 + 81 13.9646793 2 221 10.5967556 6 + 82 19.5981780 2 222 16.7202474 6 + 83 19.6240193 2 223 16.7374926 6 + 84 19.6757621 2 224 16.7720922 6 + 85 20.0302699 2 225 23.2317645 6 + 86 20.0832969 2 226 23.2688590 6 + 87 35.2571673 2 227 26.1721750 6 + 88 58.4013542 2 228 65.3399725 6 + 89 58.4493357 2 229 102.4058070 6 + 90 86.8320095 2 230 102.4330806 6 + 91 175.9912290 2 231 161.0893270 6 + 92 176.0227290 2 232 373.7623064 6 + 93 206.8532480 2 233 373.7759662 6 + 94 319.9578544 2 234 393.0683080 6 + 95 319.9698337 2 235 983.4477032 6 + 96 319.9937949 2 236 0.0365122 7 + 97 488.6531108 2 237 0.4805332 7 + 98 531.0889174 2 238 1.2973110 7 + 99 531.1041268 2 239 1.3056011 7 + 100 1180.4496573 2 240 1.5745484 7 + 101 -0.0939324 3 241 3.8844373 7 + 102 0.0723023 3 242 3.9026924 7 + 103 0.3579194 3 243 4.2185919 7 + 104 0.3650302 3 244 6.7331305 7 + 105 0.5939963 3 245 6.7432383 7 + 106 1.4240190 3 246 6.7635426 7 + 107 1.4395253 3 247 9.6159279 7 + 108 1.9997668 3 248 9.6457329 7 + 109 3.0502429 3 249 10.5967556 7 + 110 3.0590634 3 250 16.7202474 7 + 111 3.0768321 3 251 16.7374926 7 + 112 3.7358900 3 252 16.7720922 7 + 113 3.7610299 3 253 23.2317645 7 + 114 5.4659315 3 254 23.2688590 7 + 115 7.8480713 3 255 26.1721750 7 + 116 7.8653624 3 256 65.3399725 7 + 117 7.9001371 3 257 102.4058070 7 + 118 8.7262004 3 258 102.4330806 7 + 119 8.7670085 3 259 161.0893270 7 + 120 13.9646793 3 260 373.7623064 7 + 121 19.5981780 3 261 373.7759662 7 + 122 19.6240193 3 262 393.0683080 7 + 123 19.6757621 3 263 983.4477032 7 + 124 20.0302699 3 264 0.3605639 8 + 125 20.0832969 3 265 1.4298217 8 + 126 35.2571673 3 266 3.0535456 8 + 127 58.4013542 3 267 3.0668161 8 + 128 58.4493357 3 268 3.7453174 8 + 129 86.8320095 3 269 7.8545480 8 + 130 175.9912290 3 270 7.8805447 8 + 131 176.0227290 3 271 8.7414928 8 + 132 206.8532480 3 272 19.6078668 8 + 133 319.9578544 3 273 19.6466449 8 + 134 319.9698337 3 274 20.0501287 8 + 135 319.9937949 3 275 58.4193448 8 + 136 488.6531108 3 276 176.0030425 8 + 137 531.0889174 3 277 319.9623466 8 + 138 531.1041268 3 278 319.9803163 8 + 139 1180.4496573 3 279 531.0946204 8 + 140 0.0391172 4 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2485531 1 141 0.5282974 4 + 2 -1.3119980 1 142 1.3043256 4 + 3 -0.1286932 1 143 1.3190456 4 + 4 0.0388301 1 144 1.6773182 4 + 5 0.0465693 1 145 3.9108217 4 + 6 0.1840950 1 146 3.9495131 4 + 7 0.5029505 1 147 4.3485652 4 + 8 0.5282974 1 148 6.7455896 4 + 9 1.2010486 1 149 6.7631858 4 + 10 1.2994955 1 150 6.7927317 4 + 11 1.3043256 1 151 9.6631485 4 + 12 1.3190456 1 152 9.7289785 4 + 13 1.6262716 1 153 10.7210014 4 + 14 1.6773182 1 154 16.7455236 4 + 15 3.8980688 1 155 16.7767050 4 + 16 3.9108217 1 156 16.8289666 4 + 17 3.9495131 1 157 23.2835983 4 + 18 4.1602469 1 158 23.3614809 4 + 19 4.2761845 1 159 26.2702523 4 + 20 4.3485652 1 160 65.4048760 4 + 21 6.7397456 1 161 102.4331270 4 + 22 6.7455896 1 162 102.4841280 4 + 23 6.7631858 1 163 161.1269988 4 + 24 6.7927317 1 164 373.7713839 4 + 25 9.6413092 1 165 373.7941773 4 + 26 9.6631485 1 166 393.0879201 4 + 27 9.7289785 1 167 983.4563527 4 + 28 10.6360533 1 168 -0.3983278 5 + 29 10.7210014 1 169 -0.0855257 5 + 30 12.4928281 1 170 0.0958561 5 + 31 16.7351587 1 171 0.3585676 5 + 32 16.7455236 1 172 0.3627744 5 + 33 16.7767050 1 173 0.6418425 5 + 34 16.8289666 1 174 1.4350278 5 + 35 23.2577315 1 175 1.4488043 5 + 36 23.2835983 1 176 2.0489481 5 + 37 23.3614809 1 177 3.0540248 5 + 38 26.1901730 1 178 3.0591447 5 + 39 26.2702523 1 179 3.0745921 5 + 40 34.1890275 1 180 3.7640744 5 + 41 65.3435791 1 181 3.7911429 5 + 42 65.4048760 1 182 5.4878406 5 + 43 85.1197411 1 183 7.8615663 5 + 44 102.4161362 1 184 7.8725182 5 + 45 102.4331270 1 185 7.9055447 5 + 46 102.4841280 1 186 8.7613260 5 + 47 161.0872358 1 187 8.7999192 5 + 48 161.1269988 1 188 13.9538102 5 + 49 196.4174528 1 189 19.6197636 5 + 50 373.7637864 1 190 19.6365409 5 + 51 373.7713839 1 191 19.6868265 5 + 52 373.7941773 1 192 20.0593437 5 + 53 393.0655424 1 193 20.1014872 5 + 54 393.0879201 1 194 35.2268851 5 + 55 437.5426990 1 195 58.4151817 5 + 56 981.8679228 1 196 58.4479805 5 + 57 983.4459947 1 197 86.7993237 5 + 58 983.4563527 1 198 175.9940750 5 + 59 3155.1577513 1 199 176.0127718 5 + 60 -0.3316985 2 200 206.8279400 5 + 61 -0.0787730 2 201 319.9606813 5 + 62 0.1113375 2 202 319.9673385 5 + 63 0.3596175 2 203 319.9873117 5 + 64 0.3680983 2 204 488.6373816 5 + 65 0.6736765 2 205 531.0887723 5 + 66 1.4384763 2 206 531.0971242 5 + 67 1.4661088 2 207 1180.4418965 5 + 68 2.1010518 2 208 0.0407953 6 + 69 3.0553034 2 209 0.5094019 6 + 70 3.0655649 2 210 1.3006997 6 + 71 3.0862669 2 211 1.3104147 6 + 72 3.7708320 2 212 1.6391085 6 + 73 3.8252313 2 213 3.9012517 6 + 74 5.5589773 2 214 3.9268551 6 + 75 7.8643017 2 215 4.2933718 6 + 76 7.8862478 2 216 6.7412056 6 + 77 7.9304873 2 217 6.7529095 6 + 78 8.7709560 2 218 6.7764471 6 + 79 8.8484851 2 219 9.6467656 6 + 80 14.0327374 2 220 9.6905111 6 + 81 19.6239593 2 221 10.6571657 6 + 82 19.6574975 2 222 16.7377486 6 + 83 19.7245474 2 223 16.7585000 6 + 84 20.0698622 2 224 16.8001771 6 + 85 20.1544361 2 225 23.2641940 6 + 86 35.2968317 2 226 23.3159966 6 + 87 58.4233799 2 227 26.2101353 6 + 88 58.4890015 2 228 65.3589022 6 + 89 86.8509775 2 229 102.4203834 6 + 90 175.9987494 2 230 102.4543722 6 + 91 176.0361393 2 231 161.0971814 6 + 92 206.8611655 2 232 373.7656857 6 + 93 319.9623456 2 233 373.7808810 6 + 94 319.9756604 2 234 393.0711392 6 + 95 320.0022931 2 235 983.4485629 6 + 96 488.6560494 2 236 0.0407953 7 + 97 531.0908601 2 237 0.5094019 7 + 98 531.1075660 2 238 1.3006997 7 + 99 1180.4506045 2 239 1.3104147 7 + 100 -0.3316985 3 240 1.6391085 7 + 101 -0.0787730 3 241 3.9012517 7 + 102 0.1113375 3 242 3.9268551 7 + 103 0.3596175 3 243 4.2933718 7 + 104 0.3680983 3 244 6.7412056 7 + 105 0.6736765 3 245 6.7529095 7 + 106 1.4384763 3 246 6.7764471 7 + 107 1.4661088 3 247 9.6467656 7 + 108 2.1010518 3 248 9.6905111 7 + 109 3.0553034 3 249 10.6571657 7 + 110 3.0655649 3 250 16.7377486 7 + 111 3.0862669 3 251 16.7585000 7 + 112 3.7708320 3 252 16.8001771 7 + 113 3.8252313 3 253 23.2641940 7 + 114 5.5589773 3 254 23.3159966 7 + 115 7.8643017 3 255 26.2101353 7 + 116 7.8862478 3 256 65.3589022 7 + 117 7.9304873 3 257 102.4203834 7 + 118 8.7709560 3 258 102.4543722 7 + 119 8.8484851 3 259 161.0971814 7 + 120 14.0327374 3 260 373.7656857 7 + 121 19.6239593 3 261 373.7808810 7 + 122 19.6574975 3 262 393.0711392 7 + 123 19.7245474 3 263 983.4485629 7 + 124 20.0698622 3 264 0.3627744 8 + 125 20.1544361 3 265 1.4488043 8 + 126 35.2968317 3 266 3.0591447 8 + 127 58.4233799 3 267 3.0745921 8 + 128 58.4890015 3 268 3.7911429 8 + 129 86.8509775 3 269 7.8725182 8 + 130 175.9987494 3 270 7.9055447 8 + 131 176.0361393 3 271 8.7999192 8 + 132 206.8611655 3 272 19.6365409 8 + 133 319.9623456 3 273 19.6868265 8 + 134 319.9756604 3 274 20.1014872 8 + 135 320.0022931 3 275 58.4479805 8 + 136 488.6560494 3 276 176.0127718 8 + 137 531.0908601 3 277 319.9673385 8 + 138 531.1075660 3 278 319.9873117 8 + 139 1180.4506045 3 279 531.0971242 8 + 140 0.0465693 4 +------------------------------------------------------------------------ + -16.3207329114927 -1.61283780366941 -1.11013720226145 + -1.11013720226146 -0.136674843264934 3.571219664213299E-002 + 3.911716466861838E-002 0.164161735029395 0.477194665833202 + 0.481831685750291 1.15421379252751 1.29628115774378 + 1.30040997176641 1.31290724180953 1.56463770780575 + 1.57820942190104 3.88215494535550 3.89128521322996 + 3.91861126270031 4.09809859936401 4.21861659107016 + 4.22032495808004 6.73186909642827 6.73691748715121 + 6.75210680893456 6.77757140180269 9.61219748986268 + 9.62711293717102 9.67175100511119 10.5892365018181 + 10.6195787522022 12.4404195494648 16.7180943415810 + 16.7267101262695 16.7526119269326 16.7959645080262 + 23.2271311756159 23.2456691931270 23.3013572133652 + 26.1603296700621 26.2078087607810 34.1582957629797 + 65.3285540548245 65.3742268835485 85.1047287069773 + 102.402398573470 102.416033342311 102.456953789561 + 161.080943620735 161.114461877430 196.410760488222 + 373.760598902542 373.767428762688 373.787919025375 + 393.063258429500 393.083448526112 437.539949897744 + 981.866917433082 983.445294952093 983.455003595728 + 3155.15748608757 -9.393236295324639E-002 7.230230573683034E-002 + 0.357919444767444 0.365030163230616 0.593996322733829 + 1.42401901647149 1.43952528046767 1.99976682880095 + 3.05024286561876 3.05906342285257 3.07683214034220 + 3.73588995933223 3.76102994867873 5.46593152169276 + 7.84807126869519 7.86536239793092 7.90013707271868 + 8.72620037709846 8.76700850941766 13.9646792736596 + 19.5981779969617 19.6240192898468 19.6757620641739 + 20.0302698609696 20.0832968588763 35.2571672548116 + 58.4013541714062 58.4493357099521 86.8320095373717 + 175.991229003759 176.022729020212 206.853247970199 + 319.957854405101 319.969833736605 319.993794885258 + 488.653110794575 531.088917415803 531.104126766826 + 1180.44965732994 -9.393236295325788E-002 7.230230573687077E-002 + 0.357919444767449 0.365030163230618 0.593996322733914 + 1.42401901647149 1.43952528046767 1.99976682880118 + 3.05024286561877 3.05906342285258 3.07683214034221 + 3.73588995933222 3.76102994867874 5.46593152169297 + 7.84807126869522 7.86536239793087 7.90013707271861 + 8.72620037709836 8.76700850941766 13.9646792736597 + 19.5981779969617 19.6240192898468 19.6757620641739 + 20.0302698609696 20.0832968588764 35.2571672548113 + 58.4013541714061 58.4493357099519 86.8320095373698 + 175.991229003759 176.022729020211 206.853247970198 + 319.957854405101 319.969833736606 319.993794885257 + 488.653110794576 531.088917415804 531.104126766828 + 1180.44965732994 3.911716466866555E-002 0.477194665833198 + 1.30040997176641 1.31290724180954 1.56463770780583 + 3.89128521322998 3.91861126270033 4.22032495808022 + 6.73691748715123 6.75210680893457 6.77757140180277 + 9.62711293717109 9.67175100511120 10.6195787522025 + 16.7267101262695 16.7526119269327 16.7959645080262 + 23.2456691931272 23.3013572133653 26.2078087607813 + 65.3742268835485 102.416033342311 102.456953789560 + 161.114461877430 373.767428762687 373.787919025377 + 393.083448526113 983.455003595729 -0.467299191684718 + -8.880856993904858E-002 8.771015257514861E-002 0.357043142325862 + 0.360563883109338 0.625046770904951 1.42208637987700 + 1.42982165926420 2.02434888081275 3.04914324838794 + 3.05354564416809 3.06681613750010 3.73274608526412 + 3.74531742531389 5.46039416436458 7.84591436476593 + 7.85454795744320 7.88054465537747 8.72110492560023 + 8.74149280359277 13.9304197136042 19.5949487171707 + 19.6078668497874 19.6466448922640 20.0236571127216 + 20.0501286703452 35.2118009876209 58.3953579579778 + 58.4193447636558 86.7915750308985 175.987290890355 + 176.003042523170 206.824545662709 319.956357046910 + 319.962346557334 319.980316331295 488.636081751832 + 531.087016570810 531.094620381961 1180.44146920472 + 3.651218180684414E-002 0.480533234554328 1.29731098784189 + 1.30560105162332 1.57454836598195 3.88443734443106 + 3.90269239678858 4.21859185045591 6.73313050788153 + 6.74323829771893 6.76354264506703 9.61592787348165 + 9.64573292578484 10.5967555551562 16.7202474397620 + 16.7374925988209 16.7720921639328 23.2317645252054 + 23.2688590382105 26.1721750093908 65.3399725031012 + 102.405807013624 102.433080585337 161.089326984213 + 373.762306356949 373.775966247564 393.068307971576 + 983.447703219357 3.651218180688728E-002 0.480533234554326 + 1.29731098784188 1.30560105162332 1.57454836598197 + 3.88443734443107 3.90269239678858 4.21859185045592 + 6.73313050788153 6.74323829771892 6.76354264506702 + 9.61592787348164 9.64573292578484 10.5967555551562 + 16.7202474397621 16.7374925988209 16.7720921639328 + 23.2317645252054 23.2688590382106 26.1721750093907 + 65.3399725031009 102.405807013624 102.433080585337 + 161.089326984213 373.762306356950 373.775966247565 + 393.068307971576 983.447703219359 0.360563883109346 + 1.42982165926421 3.05354564416812 3.06681613750012 + 3.74531742531389 7.85454795744324 7.88054465537755 + 8.74149280359278 19.6078668497875 19.6466448922640 + 20.0501286703453 58.4193447636560 176.003042523170 + 319.962346557335 319.980316331297 531.094620381962 + -16.2485530587078 -1.31199796725207 -0.128693238628662 + 3.883011134213567E-002 4.656931982917503E-002 0.184095024793600 + 0.502950499447442 0.528297401372889 1.20104862591967 + 1.29949554610159 1.30432564687320 1.31904564764111 + 1.62627160234855 1.67731820538398 3.89806875416461 + 3.91082165035459 3.94951314148373 4.16024693074152 + 4.27618454057312 4.34856518944018 6.73974557178980 + 6.74558955725028 6.76318575438977 6.79273166277256 + 9.64130923530509 9.66314845358351 9.72897852652657 + 10.6360533371797 10.7210014233543 12.4928281176651 + 16.7351586762732 16.7455236336483 16.7767050050678 + 16.8289666000036 23.2577314651809 23.2835982917571 + 23.3614808958457 26.1901730479287 26.2702522568877 + 34.1890275058811 65.3435790922998 65.4048759517209 + 85.1197411111273 102.416136179762 102.433126973907 + 102.484128017878 161.087235832238 161.126998824984 + 196.417452810322 373.763786381469 373.771383870252 + 373.794177279419 393.065542435408 393.087920149484 + 437.542698968862 981.867922828005 983.445994679195 + 983.456352655392 3155.15775125434 -0.331698505386995 + -7.877303748185795E-002 0.111337506846828 0.359617524520848 + 0.368098272491790 0.673676463210936 1.43847628175517 + 1.46610881347643 2.10105176425543 3.05530343440650 + 3.06556492520944 3.08626693802009 3.77083199104343 + 3.82523127616778 5.55897732117795 7.86430166966318 + 7.88624783323407 7.93048733272066 8.77095599061380 + 8.84848509026058 14.0327373617741 19.6239592553058 + 19.6574974996831 19.7245474060353 20.0698621912303 + 20.1544360761125 35.2968316829674 58.4233799359368 + 58.4890015064106 86.8509774766057 175.998749432839 + 176.036139315496 206.861165480844 319.962345620280 + 319.975660390282 320.002293133479 488.656049432366 + 531.090860115658 531.107566045594 1180.45060451148 + -0.331698505387016 -7.877303748185827E-002 0.111337506846775 + 0.359617524520842 0.368098272491793 0.673676463210976 + 1.43847628175516 1.46610881347643 2.10105176425556 + 3.05530343440650 3.06556492520944 3.08626693802009 + 3.77083199104342 3.82523127616777 5.55897732117810 + 7.86430166966319 7.88624783323402 7.93048733272070 + 8.77095599061374 8.84848509026056 14.0327373617742 + 19.6239592553058 19.6574974996831 19.7245474060352 + 20.0698621912303 20.1544360761126 35.2968316829674 + 58.4233799359367 58.4890015064106 86.8509774766038 + 175.998749432839 176.036139315496 206.861165480843 + 319.962345620280 319.975660390282 320.002293133478 + 488.656049432367 531.090860115657 531.107566045594 + 1180.45060451148 4.656931982920437E-002 0.528297401372917 + 1.30432564687321 1.31904564764112 1.67731820538407 + 3.91082165035461 3.94951314148374 4.34856518944036 + 6.74558955725027 6.76318575438979 6.79273166277268 + 9.66314845358356 9.72897852652657 10.7210014233545 + 16.7455236336484 16.7767050050678 16.8289666000036 + 23.2835982917572 23.3614808958459 26.2702522568879 + 65.4048759517210 102.433126973907 102.484128017878 + 161.126998824983 373.771383870251 373.794177279417 + 393.087920149484 983.456352655395 -0.398327756613296 + -8.552571788506191E-002 9.585612765812734E-002 0.358567584694176 + 0.362774352604500 0.641842541681289 1.43502782595941 + 1.44880425238403 2.04894806509192 3.05402481362220 + 3.05914468310319 3.07459212397123 3.76407437850226 + 3.79114290300408 5.48784055101310 7.86156630791310 + 7.87251823936483 7.90554468812923 8.76132604369473 + 8.79991919618928 13.9538102365429 19.6197635552789 + 19.6365408534912 19.6868264897626 20.0593437220837 + 20.1014872316793 35.2268851089478 58.4151816813449 + 58.4479805175506 86.7993236661406 175.994075011830 + 176.012771771854 206.827940023892 319.960681349081 + 319.967338533936 319.987311689814 488.637381599184 + 531.088772271437 531.097124176793 1180.44189645747 + 4.079530490457170E-002 0.509401918257496 1.30069973174480 + 1.31041473609060 1.63910853936726 3.90125174459571 + 3.92685507598958 4.29337176036224 6.74120557336318 + 6.75290953217293 6.77644710635851 9.64676558245105 + 9.69051109550757 10.6571656886245 16.7377485722410 + 16.7585000460349 16.8001770571522 23.2641939543683 + 23.3159965898705 26.2101352744223 65.3589021568253 + 102.420383431512 102.454372176744 161.097181409479 + 373.765685738978 373.780880951890 393.071139238605 + 983.448562925999 4.079530490456566E-002 0.509401918257498 + 1.30069973174481 1.31041473609061 1.63910853936725 + 3.90125174459573 3.92685507598959 4.29337176036224 + 6.74120557336319 6.75290953217292 6.77644710635851 + 9.64676558245103 9.69051109550759 10.6571656886246 + 16.7377485722410 16.7585000460349 16.8001770571522 + 23.2641939543683 23.3159965898706 26.2101352744222 + 65.3589021568252 102.420383431512 102.454372176744 + 161.097181409479 373.765685738979 373.780880951892 + 393.071139238604 983.448562926000 0.362774352604500 + 1.44880425238403 3.05914468310321 3.07459212397125 + 3.79114290300410 7.87251823936488 7.90554468812932 + 8.79991919618929 19.6365408534912 19.6868264897625 + 20.1014872316794 58.4479805175508 176.012771771855 + 319.967338533936 319.987311689815 531.097124176792 + @CHECKOUT-I, Total execution time (CPU/WALL): 145.92/ 190.12 seconds. +--executable xvtran finished with status 0 in 190.24 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 28610 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 90464179 + PPPH 5296032 + PPHH 80193 + PHPH 51008 + PHHH 1746 + HHHH 22 + + TOTAL 95893180 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 93126419 + PPPH 2728422 + PPHH 21591 + PHPH 16401 + PHHH 342 + HHHH 6 + + TOTAL 95893181 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 183532556 + PPPH1H 5374776 + PPPH2H 2688734 + PPHH 81712 + PHPH1P 16161 + PHPH2P 51827 + PHHH1P 576 + PHHH2P 946 + HHHH 15 + + TOTAL 191747303 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.888060887401 a.u. + E2(AA) = -0.018610706041 a.u. + E2(BB) = -0.001085620628 a.u. + E2(AB) = -0.119397628720 a.u. + E2(SINGLE) = -0.004247230137 a.u. + E2(TOT) = -0.139093955388 a.u. + Total MP2 energy = -54.031402072926 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 144 15]-0.01142 [ 4 2 240 168] 0.01028 [ 3 2 212 168] 0.01028 +[ 4 3 105 66]-0.01024 [ 4 3 141 9]-0.01004 [ 3 2 209 168]-0.00992 +[ 4 2 237 168]-0.00992 [ 4 3 141 15] 0.00955 [ 4 3 144 9] 0.00955 +[ 4 3 105 69] 0.00788 [ 4 3 108 66] 0.00788 [ 4 3 108 69]-0.00754 +[ 4 3 105 63] 0.00743 [ 4 3 102 66] 0.00743 [ 4 3 144 22] 0.00647 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 29185 symmetry allowed elements): 0.0537864910. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 182 168]-0.00153 [ 2 1 74 60]-0.00147 [ 2 1 114 100]-0.00147 +[ 2 1 188 168] 0.00140 [ 2 1 80 60] 0.00133 [ 2 1 120 100] 0.00133 +[ 2 1 176 168] 0.00098 [ 2 1 108 100] 0.00094 [ 2 1 68 60] 0.00094 +[ 2 1 80 68] 0.00088 [ 2 1 120 108] 0.00088 [ 2 1 188 176] 0.00086 +[ 2 1 120 105]-0.00084 [ 2 1 80 65]-0.00084 [ 2 1 188 173]-0.00081 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0057895115. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 168 168]-0.06316 [ 4 2 240 168] 0.01997 [ 3 2 212 168] 0.01997 +[ 4 2 15 100]-0.01909 [ 4 2 144 60] 0.01909 [ 3 2 144 100] 0.01909 +[ 3 2 15 60] 0.01909 [ 3 2 209 168]-0.01862 [ 4 2 237 168]-0.01862 +[ 4 2 9 100] 0.01824 [ 4 2 141 60]-0.01824 [ 3 2 141 100]-0.01824 +[ 3 2 9 60]-0.01824 [ 2 2 168 170]-0.01538 [ 2 2 170 168]-0.01267 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 81712 symmetry allowed elements): 0.1331245204. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 86.93/ 101.73 seconds. +--executable xintprc finished with status 0 in 102.46 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 28610 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.143398501834 a.u. + The total correlation energy is -0.155789409236 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.25013263E-01. + Largest element of DIIS residual : -0.25013263E-01. + The total correlation energy is -0.159603348076 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.12882790E-01. + Largest element of DIIS residual : -0.54667137E-02. + The total correlation energy is -0.161825448887 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28946936E-02. + Largest element of DIIS residual : -0.63609847E-03. + The total correlation energy is -0.162182150463 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.43049503E-03. + Largest element of DIIS residual : -0.91419168E-04. + The total correlation energy is -0.162214069967 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.26552488E-04. + Largest element of DIIS residual : 0.17066783E-04. + The total correlation energy is -0.162212350390 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.73132576E-05. + Largest element of DIIS residual : 0.65406119E-05. + The total correlation energy is -0.162212509776 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.20711022E-05. + Largest element of DIIS residual : 0.12255831E-05. + The total correlation energy is -0.162212667857 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.61263257E-06. + Largest element of DIIS residual : 0.35918369E-06. + The total correlation energy is -0.162212646136 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.21598026E-06. + Largest element of DIIS residual : 0.13438476E-06. + The total correlation energy is -0.162212624765 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66653587E-07. + Largest element of DIIS residual : 0.50331061E-07. + The total correlation energy is -0.162212618321 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27394628E-07. + Largest element of DIIS residual : 0.14584927E-07. + The total correlation energy is -0.162212616056 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.76904913E-08. + Largest element of DIIS residual : 0.28190792E-08. + The total correlation energy is -0.162212615443 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.16056058E-08. + Largest element of DIIS residual : 0.75177613E-09. + The total correlation energy is -0.162212615286 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.41451759E-09. + Largest element of DIIS residual : -0.16119123E-09. + The total correlation energy is -0.162212615225 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.80985199E-10. + Largest element of DIIS residual : -0.60675634E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.162212615215 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01625 [ 2 5 ] 0.01333 [ 2 11 ] 0.01285 +[ 2 16 ]-0.01074 [ 2 10 ] 0.00940 [ 2 21 ] 0.00549 +[ 2 6 ]-0.00397 [ 2 20 ]-0.00348 [ 4 105 ]-0.00275 +[ 3 66 ]-0.00275 [ 4 108 ] 0.00239 [ 3 69 ] 0.00239 +[ 3 63 ] 0.00140 [ 4 102 ] 0.00140 [ 1 20 ]-0.00120 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 192 symmetry allowed elements): 0.0301326004. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 105 66]-0.01258 [ 4 3 144 15]-0.01190 [ 4 3 141 9]-0.01018 +[ 3 2 209 168]-0.01002 [ 4 2 237 168]-0.01002 [ 4 3 141 15] 0.00991 +[ 4 3 144 9] 0.00991 [ 3 2 212 168] 0.00970 [ 4 2 240 168] 0.00970 +[ 4 3 105 69] 0.00958 [ 4 3 108 66] 0.00958 [ 4 3 102 66] 0.00913 +[ 4 3 105 63] 0.00913 [ 4 3 108 69]-0.00881 [ 3 2 66 11] 0.00758 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 29185 symmetry allowed elements): 0.0587475197. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 13 ] 0.02165 [ 2 7 ]-0.02152 [ 2 6 ] 0.01056 +[ 2 19 ]-0.01010 [ 2 4 ] 0.01000 [ 2 3 ]-0.00959 +[ 2 9 ]-0.00569 [ 2 28 ] 0.00197 [ 2 18 ]-0.00091 +[ 1 19 ]-0.00079 [ 2 30 ] 0.00063 [ 1 9 ]-0.00060 +[ 1 28 ] 0.00059 [ 1 13 ] 0.00056 [ 1 18 ] 0.00055 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 114 symmetry allowed elements): 0.0371151911. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 74 60]-0.00139 [ 2 1 114 100]-0.00139 [ 2 1 182 168]-0.00130 +[ 2 1 80 60] 0.00128 [ 2 1 120 100] 0.00128 [ 2 1 188 168] 0.00126 +[ 2 1 188 176] 0.00088 [ 2 1 108 100] 0.00088 [ 2 1 68 60] 0.00088 +[ 2 1 80 68] 0.00087 [ 2 1 120 108] 0.00087 [ 2 1 120 105]-0.00082 +[ 2 1 80 65]-0.00082 [ 2 1 188 173]-0.00080 [ 2 1 176 168] 0.00075 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0055100885. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 168 168]-0.11529 [ 2 2 168 170]-0.02671 [ 3 2 212 168] 0.02506 +[ 4 2 240 168] 0.02506 [ 3 2 209 168]-0.02502 [ 4 2 237 168]-0.02502 +[ 4 2 9 100] 0.02421 [ 3 2 141 100]-0.02421 [ 4 2 141 60]-0.02421 +[ 3 2 9 60]-0.02421 [ 4 2 15 100]-0.02362 [ 3 2 15 60] 0.02362 +[ 4 2 144 60] 0.02362 [ 3 2 144 100] 0.02362 [ 2 2 170 168]-0.02265 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 81712 symmetry allowed elements): 0.1885749001. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.143398501834 -54.031459389235 DIIS + 1 -0.155789409236 -54.043850296637 DIIS + 2 -0.159603348076 -54.047664235478 DIIS + 3 -0.161825448887 -54.049886336288 DIIS + 4 -0.162182150463 -54.050243037864 DIIS + 5 -0.162214069967 -54.050274957368 DIIS + 6 -0.162212350390 -54.050273237791 DIIS + 7 -0.162212509776 -54.050273397177 DIIS + 8 -0.162212667857 -54.050273555258 DIIS + 9 -0.162212646136 -54.050273533538 DIIS + 10 -0.162212624765 -54.050273512166 DIIS + 11 -0.162212618321 -54.050273505722 DIIS + 12 -0.162212616056 -54.050273503457 DIIS + 13 -0.162212615443 -54.050273502844 DIIS + 14 -0.162212615286 -54.050273502687 DIIS + 15 -0.162212615215 -54.050273502616 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028713002692 + @TRPS2-I, E4ST B 0.000006861494109 + E(CCSD) = -54.050273502616 + E(CCSD(T)) = -54.052682218789 + @CHECKOUT-I, Total execution time (CPU/WALL): 161.35/ 50.92 seconds. +--executable xvcc finished with status 0 in 51.15 seconds (walltime). + The final electronic energy is -54.052682218789400 a.u. + This computation required 667.83 seconds (walltime). diff --git a/N+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt b/N+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..cb298fa --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt @@ -0,0 +1,1021 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra322 + Sun 17 Mar 2024 10:16:49 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 1.50 seconds. +--executable xjoda finished with status 0 in 1.63 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 3 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 9046.00000000000 7.000000000000000E-004 -1.530000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1357.00000000000 5.389000000000000E-003 -1.208000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 309.300000000000 2.740600000000000E-002 -5.992000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 87.7300000000000 0.103207000000000 -2.454400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 28.5600000000000 0.278723000000000 -6.745900000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 10.2100000000000 0.448540000000000 -0.158078000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.83800000000000 0.278238000000000 -0.121831000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.746600000000000 1.544000000000000E-002 0.549003000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.224800000000000 -2.864000000000000E-003 0.578815000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 6.23300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 6.124000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 13.5500000000000 3.991900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.91700000000000 0.217169000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.797300000000000 0.510319000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.218500000000000 0.462214000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 19.9770000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.611000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 0.817000000000000 1.00000000000000 0.000000000000000E+000 + 0.230000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.41 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.72 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.81 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -52.465523230224150 0.5169282365D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -53.732731172656088 0.3660412180D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.872060457747281 0.5437114116D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.875992295094633 0.1877299075D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.876244690230791 0.5678261502D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.876254669237611 0.3451615056D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.876254717256877 0.1802215674D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.876254717471213 0.1239297629D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.876254717472136 0.8805687850D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.876254717472015 0.1858906857D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.876254717472079 0.3260681256D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.876254717472072 0.3069227317D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.876254717472051 0.1407467476D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.876254717472023 0.1098789462D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3266178841 -444.2698588709 Ag Ag (1) + 2 2 -1.6145049957 -43.9329144385 Ag Ag (1) + 3 14 -1.1083707131 -30.1603004223 u B3u (3) + 4 10 -1.1083707131 -30.1603004223 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 20 -0.4682954103 -12.7429659545 Au B1u (5) + 6 3 -0.1186029171 -3.2273494506 Ag Ag (1) + 7 11 -0.0700953323 -1.9073909621 u B2u (2) + 8 15 -0.0700953323 -1.9073909621 u B3u (3) + 9 21 -0.0587772717 -1.5994108761 Au B1u (5) + 10 18 0.3079753417 8.3804351013 g B1g (4) + 11 4 0.3079753417 8.3804351013 g Ag (1) + 12 24 0.3101905410 8.4407137390 g B3g (6) + 13 26 0.3101905410 8.4407137390 g B2g (7) + 14 5 0.3109637361 8.4617534465 Ag Ag (1) + 15 16 0.5991124549 16.3026787102 u B3u (3) + 16 12 0.5991124549 16.3026787102 u B2u (2) + 17 22 0.6688908964 18.2014466355 Au B1u (5) + 18 6 0.7950307098 21.6338854585 Ag Ag (1) + 19 19 1.8952187761 51.5715247433 g B1g (4) + 20 7 1.8952187761 51.5715247433 g Ag (1) + 21 25 1.9149160036 52.1075135525 g B3g (6) + 22 27 1.9149160036 52.1075135525 g B2g (7) + 23 8 1.9218126176 52.2951799611 Ag Ag (1) + 24 9 25.5350204909 694.8432327035 Ag Ag (1) + 25 17 29.7984525430 810.8571168756 u B3u (3) + 26 13 29.7984525430 810.8571168756 u B2u (2) + 27 23 29.8126675767 811.2439276075 Au B1u (5) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2552456820 -442.3277225146 Ag Ag (1) + 2 2 -1.3148235557 -35.7781678764 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 20 -0.3990783141 -10.8594730122 Au B1u (5) + 4 14 -0.3327494267 -9.0545722265 u B3u (3) + 5 10 -0.3327494267 -9.0545722265 u B2u (2) + 6 3 -0.1059036081 -2.8817836842 Ag Ag (1) + 7 21 -0.0516853213 -1.4064290947 Au B1u (5) + 8 11 -0.0375453818 -1.0216617803 u B2u (2) + 9 15 -0.0375453818 -1.0216617803 u B3u (3) + 10 4 0.3327209310 9.0537968182 Ag Ag (1) + 11 24 0.3399635752 9.2508791868 g B3g (6) + 12 26 0.3399635752 9.2508791868 g B2g (7) + 13 18 0.3604226167 9.8075980094 g B1g (4) + 14 5 0.3604226167 9.8075980094 g Ag (1) + 15 22 0.7006340393 19.0652214674 Au B1u (5) + 16 16 0.7529530475 20.4888940582 u B3u (3) + 17 12 0.7529530475 20.4888940582 u B2u (2) + 18 6 0.8643315637 23.5196575647 Ag Ag (1) + 19 7 1.9965597322 54.3291523549 Ag Ag (1) + 20 27 2.0142413716 54.8102942235 g B2g (7) + 21 25 2.0142413716 54.8102942235 g B3g (6) + 22 19 2.0675507845 56.2609170968 g B1g (4) + 23 8 2.0675507845 56.2609170968 g Ag (1) + 24 9 25.5847914879 696.1975703869 Ag Ag (1) + 25 23 29.8270012245 811.6339659929 Au B1u (5) + 26 13 29.8661439547 812.6990938322 u B2u (2) + 27 17 29.8661439547 812.6990938322 u B3u (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 0.39 seconds. +--executable xvscf finished with status 0 in 0.46 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3266179 1 15 -0.0700953 3 + 2 -1.6145050 1 16 0.5991125 3 + 3 -1.1083707 2 17 29.7984525 3 + 4 -1.1083707 3 18 0.3079753 4 + 5 -0.1186029 1 19 1.8952188 4 + 6 0.3079753 1 20 -0.4682954 5 + 7 0.3109637 1 21 -0.0587773 5 + 8 0.7950307 1 22 0.6688909 5 + 9 1.8952188 1 23 29.8126676 5 + 10 1.9218126 1 24 0.3101905 6 + 11 25.5350205 1 25 1.9149160 6 + 12 -0.0700953 2 26 0.3101905 7 + 13 0.5991125 2 27 1.9149160 7 + 14 29.7984525 2 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2552457 1 15 -0.0375454 3 + 2 -1.3148236 1 16 0.7529530 3 + 3 -0.1059036 1 17 29.8661440 3 + 4 0.3327209 1 18 0.3604226 4 + 5 0.3604226 1 19 2.0675508 4 + 6 0.8643316 1 20 -0.3990783 5 + 7 1.9965597 1 21 -0.0516853 5 + 8 2.0675508 1 22 0.7006340 5 + 9 25.5847915 1 23 29.8270012 5 + 10 -0.3327494 2 24 0.3399636 6 + 11 -0.0375454 2 25 2.0142414 6 + 12 0.7529530 2 26 0.3399636 7 + 13 29.8661440 2 27 2.0142414 7 + 14 -0.3327494 3 +------------------------------------------------------------------------ + -16.3266178841481 -1.61450499567311 -1.10837071305743 + -1.10837071305743 -0.118602917136262 0.307975341719039 + 0.310963736100532 0.795030709774703 1.89521877609873 + 1.92181261762305 25.5350204908536 -7.009533231173112E-002 + 0.599112454909168 29.7984525430481 -7.009533231173064E-002 + 0.599112454909167 29.7984525430481 0.307975341719039 + 1.89521877609873 -0.468295410315200 -5.877727172594648E-002 + 0.668890896429313 29.8126675767426 0.310190541030994 + 1.91491600359194 0.310190541030995 1.91491600359194 + -16.2552456820201 -1.31482355565885 -0.105903608128362 + 0.332720930983803 0.360422616712740 0.864331563704782 + 1.99655973223523 2.06755078452903 25.5847914879236 + -0.332749426714312 -3.754538184572666E-002 0.752953047516266 + 29.8661439547471 -0.332749426714313 -3.754538184572642E-002 + 0.752953047516264 29.8661439547471 0.360422616712740 + 2.06755078452903 -0.399078314121844 -5.168532132520254E-002 + 0.700634039334720 29.8270012245294 0.339963575200083 + 2.01424137162798 0.339963575200083 2.01424137162798 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 6.52 seconds. +--executable xvtran finished with status 0 in 6.60 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 5368 + PPPH 3540 + PPHH 665 + PHPH 462 + PHHH 170 + HHHH 22 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 7333 + PPPH 2402 + PPHH 243 + PHPH 201 + PHHH 42 + HHHH 6 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 12231 + PPPH1H 4168 + PPPH2H 2054 + PPHH 720 + PHPH1P 177 + PHPH2P 545 + PHHH1P 60 + PHHH2P 106 + HHHH 15 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.876254717472 a.u. + E2(AA) = -0.010884206312 a.u. + E2(BB) = -0.000530519831 a.u. + E2(AB) = -0.081565024554 a.u. + E2(SINGLE) = -0.003911899282 a.u. + E2(TOT) = -0.092979750698 a.u. + Total MP2 energy = -53.973146367451 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 16 13]-0.02025 [ 4 3 19 9]-0.01536 [ 4 2 16 8]-0.01245 +[ 3 2 13 8]-0.01245 [ 4 2 27 20]-0.01154 [ 3 2 25 20]-0.01154 +[ 4 3 18 6]-0.01140 [ 4 3 19 6] 0.01029 [ 4 3 18 9] 0.01029 +[ 3 2 24 20] 0.01028 [ 4 2 26 20] 0.01028 [ 4 3 15 13]-0.00908 +[ 4 3 16 12]-0.00908 [ 4 3 27 25]-0.00771 [ 3 2 13 5]-0.00693 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 203 symmetry allowed elements): 0.0488425563. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 23 20]-0.00135 [ 2 1 17 14]-0.00129 [ 2 1 13 10]-0.00129 +[ 2 1 13 12]-0.00119 [ 2 1 17 16]-0.00119 [ 2 1 23 22]-0.00115 +[ 2 1 22 20] 0.00081 [ 2 1 16 14] 0.00080 [ 2 1 12 10] 0.00080 +[ 2 1 17 15]-0.00057 [ 2 1 13 11]-0.00057 [ 2 1 23 21]-0.00051 +[ 2 1 9 6]-0.00038 [ 2 1 16 15] 0.00028 [ 2 1 12 11] 0.00028 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0035379118. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 20 20]-0.06290 [ 4 2 27 20]-0.02253 [ 3 2 25 20]-0.02253 +[ 4 2 9 14] 0.02150 [ 3 2 19 14]-0.02150 [ 4 2 19 10]-0.02150 +[ 3 2 9 10]-0.02150 [ 3 2 13 6]-0.02113 [ 4 2 16 6]-0.02113 +[ 3 2 24 20] 0.01923 [ 4 2 26 20] 0.01923 [ 4 2 6 14]-0.01881 +[ 3 2 18 14] 0.01881 [ 4 2 18 10] 0.01881 [ 3 2 6 10] 0.01881 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 720 symmetry allowed elements): 0.1243700746. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.34/ 27.78 seconds. +--executable xintprc finished with status 0 in 27.85 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.096945839426 a.u. + transposing abij + The total correlation energy is -0.114049244650 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28748983E-01. + Largest element of DIIS residual : -0.28748983E-01. + transposing abij + The total correlation energy is -0.118877968513 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14760833E-01. + Largest element of DIIS residual : -0.61603812E-02. + transposing abij + The total correlation energy is -0.121799215784 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.34661318E-02. + Largest element of DIIS residual : -0.49733231E-03. + transposing abij + The total correlation energy is -0.122287042849 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.36669469E-03. + Largest element of DIIS residual : -0.71744812E-04. + transposing abij + The total correlation energy is -0.122348116389 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.25682957E-04. + Largest element of DIIS residual : -0.23272281E-04. + transposing abij + The total correlation energy is -0.122341364731 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.20765044E-04. + Largest element of DIIS residual : 0.44111767E-05. + transposing abij + The total correlation energy is -0.122347018613 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.28294890E-05. + Largest element of DIIS residual : -0.25362157E-05. + transposing abij + The total correlation energy is -0.122347695663 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.18606050E-05. + Largest element of DIIS residual : -0.80517286E-06. + transposing abij + The total correlation energy is -0.122348059890 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.46116384E-06. + Largest element of DIIS residual : 0.21541026E-06. + transposing abij + The total correlation energy is -0.122348014814 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.60252686E-06. + Largest element of DIIS residual : -0.14362520E-06. + transposing abij + The total correlation energy is -0.122348090748 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.28225645E-06. + Largest element of DIIS residual : -0.67474058E-07. + transposing abij + The total correlation energy is -0.122348138991 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.72547698E-07. + Largest element of DIIS residual : -0.12739528E-07. + transposing abij + The total correlation energy is -0.122348127133 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.12887339E-06. + Largest element of DIIS residual : 0.13369367E-07. + transposing abij + The total correlation energy is -0.122348137697 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.33426608E-07. + Largest element of DIIS residual : 0.56416500E-08. + transposing abij + The total correlation energy is -0.122348138847 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.19481860E-07. + Largest element of DIIS residual : 0.14352256E-08. + transposing abij + The total correlation energy is -0.122348140427 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.52684972E-08. + Largest element of DIIS residual : 0.54928292E-09. + transposing abij + The total correlation energy is -0.122348140862 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.10866509E-08. + Largest element of DIIS residual : -0.21602951E-09. + transposing abij + The total correlation energy is -0.122348141055 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.67930950E-09. + Largest element of DIIS residual : -0.10718940E-09. + transposing abij + The total correlation energy is -0.122348141199 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.90394418E-09. + Largest element of DIIS residual : -0.13030677E-09. + transposing abij + The total correlation energy is -0.122348141086 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.58776200E-08. + Largest element of DIIS residual : -0.18888236E-10. + transposing abij + The total correlation energy is -0.122348141215 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.31438332E-08. + Largest element of DIIS residual : 0.16116749E-10. + transposing abij + The total correlation energy is -0.122348141304 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.10606093E-08. + Largest element of DIIS residual : 0.11168611E-10. + transposing abij + The total correlation energy is -0.122348141362 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.37562194E-09. + Largest element of DIIS residual : -0.37571536E-11. + transposing abij + The total correlation energy is -0.122348141344 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.36287421E-09. + Largest element of DIIS residual : 0.11045257E-11. + transposing abij + The total correlation energy is -0.122348141357 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.63510894E-10. + Largest element of DIIS residual : -0.46782226E-12. + Amplitude equations converged in 25iterations. + The total correlation energy is -0.122348141358 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01769 [ 2 5 ] 0.01475 [ 2 10 ]-0.01227 +[ 2 7 ] 0.01009 [ 4 15 ]-0.00237 [ 3 12 ]-0.00237 +[ 4 16 ]-0.00208 [ 3 13 ]-0.00208 [ 1 8 ] 0.00135 +[ 1 10 ]-0.00064 [ 1 11 ]-0.00054 [ 1 5 ] 0.00052 +[ 1 7 ] 0.00019 [ 2 11 ]-0.00008 [ 4 17 ]-0.00003 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 20 symmetry allowed elements): 0.0283857487. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 16 13]-0.02526 [ 4 3 19 9]-0.01596 [ 4 2 16 8]-0.01528 +[ 3 2 13 8]-0.01528 [ 4 3 18 6]-0.01197 [ 4 3 15 13]-0.01179 +[ 4 3 16 12]-0.01179 [ 3 2 24 20] 0.01116 [ 4 2 26 20] 0.01116 +[ 4 2 27 20]-0.01107 [ 3 2 25 20]-0.01107 [ 4 3 19 6] 0.01083 +[ 4 3 18 9] 0.01083 [ 3 2 13 5]-0.00862 [ 4 2 16 5]-0.00862 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 203 symmetry allowed elements): 0.0557593943. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02542 [ 2 4 ]-0.02474 [ 2 3 ]-0.01484 +[ 2 6 ]-0.01240 [ 1 6 ]-0.00089 [ 1 7 ] 0.00076 +[ 1 9 ] 0.00047 [ 1 3 ]-0.00032 [ 2 9 ]-0.00031 +[ 1 4 ]-0.00025 [ 1 8 ]-0.00000 [ 2 5 ] 0.00000 +[ 2 8 ]-0.00000 [ 1 5 ]-0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 14 symmetry allowed elements): 0.0404258551. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 17 14]-0.00124 [ 2 1 13 10]-0.00124 [ 2 1 23 20]-0.00121 +[ 2 1 13 12]-0.00118 [ 2 1 17 16]-0.00118 [ 2 1 23 22]-0.00114 +[ 2 1 16 14] 0.00073 [ 2 1 12 10] 0.00073 [ 2 1 22 20] 0.00057 +[ 2 1 17 15]-0.00056 [ 2 1 13 11]-0.00056 [ 2 1 23 21]-0.00048 +[ 2 1 9 6]-0.00044 [ 2 1 16 15] 0.00026 [ 2 1 12 11] 0.00026 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0033575068. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 20 20]-0.12334 [ 2 2 20 21]-0.03100 [ 4 2 27 20]-0.02938 +[ 3 2 25 20]-0.02938 [ 3 2 24 20] 0.02857 [ 4 2 26 20] 0.02857 +[ 3 2 19 14]-0.02765 [ 4 2 9 14] 0.02765 [ 4 2 19 10]-0.02765 +[ 3 2 9 10]-0.02765 [ 4 2 6 14]-0.02751 [ 3 2 18 14] 0.02751 +[ 4 2 18 10] 0.02751 [ 3 2 6 10] 0.02751 [ 2 2 20 22]-0.02706 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 720 symmetry allowed elements): 0.1949517663. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.096945839426 -53.973200556898 DIIS + 1 -0.114049244650 -53.990303962122 DIIS + 2 -0.118877968513 -53.995132685985 DIIS + 3 -0.121799215784 -53.998053933256 DIIS + 4 -0.122287042849 -53.998541760321 DIIS + 5 -0.122348116389 -53.998602833861 DIIS + 6 -0.122341364731 -53.998596082203 DIIS + 7 -0.122347018613 -53.998601736085 DIIS + 8 -0.122347695663 -53.998602413136 DIIS + 9 -0.122348059890 -53.998602777362 DIIS + 10 -0.122348014814 -53.998602732286 DIIS + 11 -0.122348090748 -53.998602808220 DIIS + 12 -0.122348138991 -53.998602856463 DIIS + 13 -0.122348127133 -53.998602844605 DIIS + 14 -0.122348137697 -53.998602855169 DIIS + 15 -0.122348138847 -53.998602856319 DIIS + 16 -0.122348140427 -53.998602857899 DIIS + 17 -0.122348140862 -53.998602858334 DIIS + 18 -0.122348141055 -53.998602858527 DIIS + 19 -0.122348141199 -53.998602858671 DIIS + 20 -0.122348141086 -53.998602858558 DIIS + 21 -0.122348141215 -53.998602858687 DIIS + 22 -0.122348141304 -53.998602858776 DIIS + 23 -0.122348141362 -53.998602858834 DIIS + 24 -0.122348141344 -53.998602858816 DIIS + 25 -0.122348141358 -53.998602858830 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.87625471747202 a.u. + The correlation energy is -0.12234814135830 a.u. + The total energy is -53.99860285883032 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 4.93/ 1.30 seconds. +--executable xvcc finished with status 0 in 1.39 seconds (walltime). + The final electronic energy is -53.998602858830324 a.u. + This computation required 38.89 seconds (walltime). diff --git a/N+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt b/N+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..5585490 --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,942 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra108 + Sat 16 Mar 2024 07:46:28 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=30 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 1.35 seconds. +--executable xjoda finished with status 0 in 1.93 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 3 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 9046.00000000000 7.000000000000000E-004 -1.530000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1357.00000000000 5.389000000000000E-003 -1.208000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 309.300000000000 2.740600000000000E-002 -5.992000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 87.7300000000000 0.103207000000000 -2.454400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 28.5600000000000 0.278723000000000 -6.745900000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 10.2100000000000 0.448540000000000 -0.158078000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.83800000000000 0.278238000000000 -0.121831000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.746600000000000 1.544000000000000E-002 0.549003000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.224800000000000 -2.864000000000000E-003 0.578815000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 6.23300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 6.124000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 13.5500000000000 3.991900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.91700000000000 0.217169000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.797300000000000 0.510319000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.218500000000000 0.462214000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 19.9770000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.611000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 0.817000000000000 1.00000000000000 0.000000000000000E+000 + 0.230000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.38 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 1.04 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 28610 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -52.465523230224150 0.5169282365D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -53.732731172656088 0.3660412180D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.872060457747281 0.5437114116D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.875992295094633 0.1877299075D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.876244690230791 0.5678261502D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.876254669237611 0.3451615056D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.876254717256877 0.1802215674D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.876254717471213 0.1239297629D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.876254717472136 0.8805687850D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.876254717472015 0.1858906857D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.876254717472079 0.3260681256D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.876254717472072 0.3069227317D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.876254717472051 0.1407467476D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.876254717472023 0.1098789462D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3266178841 -444.2698588709 Ag Ag (1) + 2 2 -1.6145049957 -43.9329144385 Ag Ag (1) + 3 14 -1.1083707131 -30.1603004223 u B3u (3) + 4 10 -1.1083707131 -30.1603004223 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 20 -0.4682954103 -12.7429659545 Au B1u (5) + 6 3 -0.1186029171 -3.2273494506 Ag Ag (1) + 7 11 -0.0700953323 -1.9073909621 u B2u (2) + 8 15 -0.0700953323 -1.9073909621 u B3u (3) + 9 21 -0.0587772717 -1.5994108761 Au B1u (5) + 10 18 0.3079753417 8.3804351013 g B1g (4) + 11 4 0.3079753417 8.3804351013 g Ag (1) + 12 24 0.3101905410 8.4407137390 g B3g (6) + 13 26 0.3101905410 8.4407137390 g B2g (7) + 14 5 0.3109637361 8.4617534465 Ag Ag (1) + 15 16 0.5991124549 16.3026787102 u B3u (3) + 16 12 0.5991124549 16.3026787102 u B2u (2) + 17 22 0.6688908964 18.2014466355 Au B1u (5) + 18 6 0.7950307098 21.6338854585 Ag Ag (1) + 19 19 1.8952187761 51.5715247433 g B1g (4) + 20 7 1.8952187761 51.5715247433 g Ag (1) + 21 25 1.9149160036 52.1075135525 g B3g (6) + 22 27 1.9149160036 52.1075135525 g B2g (7) + 23 8 1.9218126176 52.2951799611 Ag Ag (1) + 24 9 25.5350204909 694.8432327035 Ag Ag (1) + 25 17 29.7984525430 810.8571168756 u B3u (3) + 26 13 29.7984525430 810.8571168756 u B2u (2) + 27 23 29.8126675767 811.2439276075 Au B1u (5) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2552456820 -442.3277225146 Ag Ag (1) + 2 2 -1.3148235557 -35.7781678764 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 20 -0.3990783141 -10.8594730122 Au B1u (5) + 4 14 -0.3327494267 -9.0545722265 u B3u (3) + 5 10 -0.3327494267 -9.0545722265 u B2u (2) + 6 3 -0.1059036081 -2.8817836842 Ag Ag (1) + 7 21 -0.0516853213 -1.4064290947 Au B1u (5) + 8 11 -0.0375453818 -1.0216617803 u B2u (2) + 9 15 -0.0375453818 -1.0216617803 u B3u (3) + 10 4 0.3327209310 9.0537968182 Ag Ag (1) + 11 24 0.3399635752 9.2508791868 g B3g (6) + 12 26 0.3399635752 9.2508791868 g B2g (7) + 13 18 0.3604226167 9.8075980094 g B1g (4) + 14 5 0.3604226167 9.8075980094 g Ag (1) + 15 22 0.7006340393 19.0652214674 Au B1u (5) + 16 16 0.7529530475 20.4888940582 u B3u (3) + 17 12 0.7529530475 20.4888940582 u B2u (2) + 18 6 0.8643315637 23.5196575647 Ag Ag (1) + 19 7 1.9965597322 54.3291523549 Ag Ag (1) + 20 27 2.0142413716 54.8102942235 g B2g (7) + 21 25 2.0142413716 54.8102942235 g B3g (6) + 22 19 2.0675507845 56.2609170968 g B1g (4) + 23 8 2.0675507845 56.2609170968 g Ag (1) + 24 9 25.5847914879 696.1975703869 Ag Ag (1) + 25 23 29.8270012245 811.6339659929 Au B1u (5) + 26 13 29.8661439547 812.6990938322 u B2u (2) + 27 17 29.8661439547 812.6990938322 u B3u (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.35 seconds. +--executable xvscf finished with status 0 in 0.41 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 28610 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3266179 1 15 -0.0700953 3 + 2 -1.6145050 1 16 0.5991125 3 + 3 -1.1083707 2 17 29.7984525 3 + 4 -1.1083707 3 18 0.3079753 4 + 5 -0.1186029 1 19 1.8952188 4 + 6 0.3079753 1 20 -0.4682954 5 + 7 0.3109637 1 21 -0.0587773 5 + 8 0.7950307 1 22 0.6688909 5 + 9 1.8952188 1 23 29.8126676 5 + 10 1.9218126 1 24 0.3101905 6 + 11 25.5350205 1 25 1.9149160 6 + 12 -0.0700953 2 26 0.3101905 7 + 13 0.5991125 2 27 1.9149160 7 + 14 29.7984525 2 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2552457 1 15 -0.0375454 3 + 2 -1.3148236 1 16 0.7529530 3 + 3 -0.1059036 1 17 29.8661440 3 + 4 0.3327209 1 18 0.3604226 4 + 5 0.3604226 1 19 2.0675508 4 + 6 0.8643316 1 20 -0.3990783 5 + 7 1.9965597 1 21 -0.0516853 5 + 8 2.0675508 1 22 0.7006340 5 + 9 25.5847915 1 23 29.8270012 5 + 10 -0.3327494 2 24 0.3399636 6 + 11 -0.0375454 2 25 2.0142414 6 + 12 0.7529530 2 26 0.3399636 7 + 13 29.8661440 2 27 2.0142414 7 + 14 -0.3327494 3 +------------------------------------------------------------------------ + -16.3266178841481 -1.61450499567311 -1.10837071305743 + -1.10837071305743 -0.118602917136262 0.307975341719039 + 0.310963736100532 0.795030709774703 1.89521877609873 + 1.92181261762305 25.5350204908536 -7.009533231173112E-002 + 0.599112454909168 29.7984525430481 -7.009533231173064E-002 + 0.599112454909167 29.7984525430481 0.307975341719039 + 1.89521877609873 -0.468295410315200 -5.877727172594648E-002 + 0.668890896429313 29.8126675767426 0.310190541030994 + 1.91491600359194 0.310190541030995 1.91491600359194 + -16.2552456820201 -1.31482355565885 -0.105903608128362 + 0.332720930983803 0.360422616712740 0.864331563704782 + 1.99655973223523 2.06755078452903 25.5847914879236 + -0.332749426714312 -3.754538184572666E-002 0.752953047516266 + 29.8661439547471 -0.332749426714313 -3.754538184572642E-002 + 0.752953047516264 29.8661439547471 0.360422616712740 + 2.06755078452903 -0.399078314121844 -5.168532132520254E-002 + 0.700634039334720 29.8270012245294 0.339963575200083 + 2.01424137162798 0.339963575200083 2.01424137162798 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 8.58 seconds. +--executable xvtran finished with status 0 in 8.64 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 28610 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 5368 + PPPH 3540 + PPHH 665 + PHPH 462 + PHHH 170 + HHHH 22 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 7333 + PPPH 2402 + PPHH 243 + PHPH 201 + PHHH 42 + HHHH 6 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 12231 + PPPH1H 4168 + PPPH2H 2054 + PPHH 720 + PHPH1P 177 + PHPH2P 545 + PHHH1P 60 + PHHH2P 106 + HHHH 15 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.876254717472 a.u. + E2(AA) = -0.010884206312 a.u. + E2(BB) = -0.000530519831 a.u. + E2(AB) = -0.081565024554 a.u. + E2(SINGLE) = -0.003911899282 a.u. + E2(TOT) = -0.092979750698 a.u. + Total MP2 energy = -53.973146367451 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 16 13]-0.02025 [ 4 3 19 9]-0.01536 [ 4 2 16 8]-0.01245 +[ 3 2 13 8]-0.01245 [ 4 2 27 20]-0.01154 [ 3 2 25 20]-0.01154 +[ 4 3 18 6]-0.01140 [ 4 3 19 6] 0.01029 [ 4 3 18 9] 0.01029 +[ 3 2 24 20] 0.01028 [ 4 2 26 20] 0.01028 [ 4 3 15 13]-0.00908 +[ 4 3 16 12]-0.00908 [ 4 3 27 25]-0.00771 [ 3 2 13 5]-0.00693 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 203 symmetry allowed elements): 0.0488425563. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 23 20]-0.00135 [ 2 1 17 14]-0.00129 [ 2 1 13 10]-0.00129 +[ 2 1 13 12]-0.00119 [ 2 1 17 16]-0.00119 [ 2 1 23 22]-0.00115 +[ 2 1 22 20] 0.00081 [ 2 1 16 14] 0.00080 [ 2 1 12 10] 0.00080 +[ 2 1 17 15]-0.00057 [ 2 1 13 11]-0.00057 [ 2 1 23 21]-0.00051 +[ 2 1 9 6]-0.00038 [ 2 1 16 15] 0.00028 [ 2 1 12 11] 0.00028 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0035379118. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 20 20]-0.06290 [ 4 2 27 20]-0.02253 [ 3 2 25 20]-0.02253 +[ 4 2 9 14] 0.02150 [ 3 2 19 14]-0.02150 [ 4 2 19 10]-0.02150 +[ 3 2 9 10]-0.02150 [ 3 2 13 6]-0.02113 [ 4 2 16 6]-0.02113 +[ 3 2 24 20] 0.01923 [ 4 2 26 20] 0.01923 [ 4 2 6 14]-0.01881 +[ 3 2 18 14] 0.01881 [ 4 2 18 10] 0.01881 [ 3 2 6 10] 0.01881 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 720 symmetry allowed elements): 0.1243700746. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 75.47 seconds. +--executable xintprc finished with status 0 in 75.54 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 28610 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.096945839426 a.u. + The total correlation energy is -0.113523178314 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27775933E-01. + Largest element of DIIS residual : -0.27775933E-01. + The total correlation energy is -0.117992337212 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13843649E-01. + Largest element of DIIS residual : -0.56990321E-02. + The total correlation energy is -0.120574239451 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.32346213E-02. + Largest element of DIIS residual : -0.49970655E-03. + The total correlation energy is -0.120993592031 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.27745031E-03. + Largest element of DIIS residual : -0.88581343E-04. + The total correlation energy is -0.121017555517 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.23004029E-04. + Largest element of DIIS residual : 0.11616607E-04. + The total correlation energy is -0.121012295155 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.83663944E-05. + Largest element of DIIS residual : 0.37655089E-05. + The total correlation energy is -0.121013990081 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.15744581E-05. + Largest element of DIIS residual : 0.12292074E-05. + The total correlation energy is -0.121013965376 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.65400410E-06. + Largest element of DIIS residual : 0.19388757E-06. + The total correlation energy is -0.121013910035 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.97645342E-07. + Largest element of DIIS residual : -0.34878294E-07. + The total correlation energy is -0.121013919176 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.11896880E-07. + Largest element of DIIS residual : 0.69106448E-08. + The total correlation energy is -0.121013919336 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.36769708E-08. + Largest element of DIIS residual : -0.11915152E-08. + The total correlation energy is -0.121013918974 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.53936400E-09. + Largest element of DIIS residual : -0.32701652E-09. + The total correlation energy is -0.121013918890 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.13687854E-09. + Largest element of DIIS residual : -0.11175376E-09. + The total correlation energy is -0.121013918877 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.55229918E-10. + Largest element of DIIS residual : -0.31528123E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.121013918878 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01742 [ 2 5 ] 0.01445 [ 2 10 ]-0.01215 +[ 2 7 ] 0.00988 [ 4 15 ]-0.00228 [ 3 12 ]-0.00228 +[ 4 16 ]-0.00201 [ 3 13 ]-0.00201 [ 1 8 ] 0.00135 +[ 1 10 ]-0.00064 [ 1 11 ]-0.00054 [ 1 5 ] 0.00052 +[ 1 7 ] 0.00019 [ 2 11 ]-0.00008 [ 4 17 ]-0.00003 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 20 symmetry allowed elements): 0.0279101387. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 16 13]-0.02486 [ 4 3 19 9]-0.01588 [ 4 2 16 8]-0.01503 +[ 3 2 13 8]-0.01503 [ 4 3 18 6]-0.01159 [ 4 3 15 13]-0.01146 +[ 4 3 16 12]-0.01146 [ 4 2 27 20]-0.01093 [ 3 2 25 20]-0.01093 +[ 3 2 24 20] 0.01093 [ 4 2 26 20] 0.01093 [ 4 3 19 6] 0.01076 +[ 4 3 18 9] 0.01076 [ 3 2 13 5]-0.00838 [ 4 2 16 5]-0.00838 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 203 symmetry allowed elements): 0.0548038333. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02538 [ 2 4 ]-0.02472 [ 2 3 ]-0.01492 +[ 2 6 ]-0.01251 [ 1 6 ]-0.00089 [ 1 7 ] 0.00076 +[ 1 9 ] 0.00047 [ 1 3 ]-0.00032 [ 2 9 ]-0.00031 +[ 1 4 ]-0.00025 [ 1 8 ]-0.00000 [ 2 5 ] 0.00000 +[ 2 8 ]-0.00000 [ 1 5 ]-0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 14 symmetry allowed elements): 0.0404467980. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 17 14]-0.00124 [ 2 1 13 10]-0.00124 [ 2 1 23 20]-0.00122 +[ 2 1 13 12]-0.00117 [ 2 1 17 16]-0.00117 [ 2 1 23 22]-0.00114 +[ 2 1 16 14] 0.00073 [ 2 1 12 10] 0.00073 [ 2 1 22 20] 0.00057 +[ 2 1 17 15]-0.00056 [ 2 1 13 11]-0.00056 [ 2 1 23 21]-0.00048 +[ 2 1 9 6]-0.00044 [ 2 1 16 15] 0.00026 [ 2 1 12 11] 0.00026 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0033586525. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 20 20]-0.11962 [ 2 2 20 21]-0.03019 [ 3 2 25 20]-0.02912 +[ 4 2 27 20]-0.02912 [ 3 2 24 20] 0.02783 [ 4 2 26 20] 0.02783 +[ 3 2 19 14]-0.02746 [ 4 2 9 14] 0.02746 [ 4 2 19 10]-0.02746 +[ 3 2 9 10]-0.02746 [ 4 2 6 14]-0.02691 [ 3 2 18 14] 0.02691 +[ 4 2 18 10] 0.02691 [ 3 2 6 10] 0.02691 [ 2 2 20 22]-0.02641 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 720 symmetry allowed elements): 0.1908831105. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.096945839426 -53.973200556898 DIIS + 1 -0.113523178314 -53.989777895786 DIIS + 2 -0.117992337212 -53.994247054684 DIIS + 3 -0.120574239451 -53.996828956923 DIIS + 4 -0.120993592031 -53.997248309504 DIIS + 5 -0.121017555517 -53.997272272989 DIIS + 6 -0.121012295155 -53.997267012627 DIIS + 7 -0.121013990081 -53.997268707553 DIIS + 8 -0.121013965376 -53.997268682848 DIIS + 9 -0.121013910035 -53.997268627507 DIIS + 10 -0.121013919176 -53.997268636648 DIIS + 11 -0.121013919336 -53.997268636808 DIIS + 12 -0.121013918974 -53.997268636446 DIIS + 13 -0.121013918890 -53.997268636362 DIIS + 14 -0.121013918878 -53.997268636350 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000027284455588 + @TRPS2-I, E4ST B 0.000009084367684 + E(CCSD) = -53.997268636350 + E(CCSD(T)) = -53.998352830560 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.07 seconds. +--executable xvcc finished with status 0 in 0.15 seconds (walltime). + The final electronic energy is -53.998352830559917 a.u. + This computation required 87.91 seconds (walltime). diff --git a/N+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt b/N+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..450dcd6 --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1425 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra322 + Sun 17 Mar 2024 10:19:11 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 0.34 seconds. +--executable xjoda finished with status 0 in 0.41 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 5 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 45840.0000000000 9.200000000000000E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 6868.00000000000 7.170000000000000E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1563.00000000000 3.749000000000000E-003 -8.240000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 442.400000000000 1.553200000000000E-002 -3.478000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 144.300000000000 5.314600000000000E-002 -1.196600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.1800000000000 0.146787000000000 -3.538800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3400000000000 0.304663000000000 -8.007700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.38100000000000 0.397684000000000 -0.146722000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.52900000000000 0.217641000000000 -0.116360000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.05400000000000 1.696300000000000E-002 0.279919000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.411800000000000 -2.745000000000000E-003 0.585481000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.155200000000000 9.530000000000000E-004 0.284028000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9.86200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.6270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 71.8940000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.464000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 8 + 49.3300000000000 5.533000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3700000000000 3.796200000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.43500000000000 0.149028000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.18200000000000 0.348922000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.417300000000000 0.458972000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.142800000000000 0.244923000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 33.3490000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 98.2450000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.402000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 2.83700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.968000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.335000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.8280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 45.2180000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.111000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.02700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.685000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 28.3640000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.245000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42700000000000 1.00000000000000 0.000000000000000E+000 + 0.559000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.04/ 0.04 SECONDS. + @TWOEL-I, 58469 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458386 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 268592 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971265 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1756712. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3.23/ 3.24 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.29/ 3.39 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 3.44 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.693593033455222 0.1016258368D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.815572952777984 0.9956740040D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852783915182684 0.1325372238D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.886563966277386 0.2842468697D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.887376506113753 0.6083240797D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.887407337148630 0.5593502691D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.887408829047494 0.1729299787D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.887409026120203 0.4384272808D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.887409027565596 0.3631436070D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.887409027572005 0.3017183091D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.887409027572225 0.2667995730D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.887409027572126 0.2877537408D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.887409027572104 0.1550510609D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.887409027572346 0.1288807117D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -53.887409027572261 0.1381900731D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -53.887409027572289 0.5031136098D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -53.887409027572239 0.3543385585D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 18 -53.887409027572460 0.3604944433D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000002 + total beta spin electron number: 2.00000000000002 + E(ROHF)= -53.887409027572673 0.9241429844D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3209822280 -444.1165048714 Ag Ag (1) + 2 2 -1.6129287419 -43.8900223918 Ag Ag (1) + 3 28 -1.1099648420 -30.2036788758 u B2u (2) + 4 44 -1.1099648420 -30.2036788758 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 70 -0.4672714078 -12.7151014302 Au B1u (5) + 6 3 -0.1295240174 -3.5245276961 Ag Ag (1) + 7 29 -0.0847282079 -2.3055717489 u B2u (2) + 8 45 -0.0847282079 -2.3055717489 u B3u (3) + 9 71 -0.0771434202 -2.0991791847 Au B1u (5) + 10 4 0.0805857517 2.1928497851 Ag Ag (1) + 11 86 0.0813579438 2.2138622022 g B3g (6) + 12 96 0.0813579438 2.2138622022 g B2g (7) + 13 60 0.0839908878 2.2855082514 g B1g (4) + 14 5 0.0839908878 2.2855082514 g Ag (1) + 15 30 0.2499568697 6.8016722141 u B2u (2) + 16 46 0.2499568697 6.8016722141 u B3u (3) + 17 72 0.2833242133 7.7096437948 Au B1u (5) + 18 6 0.3273924727 8.9088020958 Ag Ag (1) + 19 73 0.6808142949 18.5258988032 Au B1u (5) + 20 47 0.6822540599 18.5650767993 u B3u (3) + 21 31 0.6822540599 18.5650767993 u B2u (2) + 22 106 0.6866486809 18.6846605172 u Au (8) + 23 74 0.6866486809 18.6846605172 u B1u (5) + 24 48 0.6941250713 18.8881034433 u B3u (3) + 25 32 0.6941250713 18.8881034433 u B2u (2) + 26 61 0.7220498733 19.6479759361 g B1g (4) + 27 7 0.7220498733 19.6479759361 g Ag (1) + 28 87 0.7307658813 19.8851505727 g B3g (6) + 29 97 0.7307658813 19.8851505727 g B2g (7) + 30 8 0.7339811855 19.9726434467 Ag Ag (1) + 31 33 1.6818376022 45.7651278113 u B2u (2) + 32 49 1.6818376022 45.7651278113 u B3u (3) + 33 75 1.7248321722 46.9350695388 Au B1u (5) + 34 9 2.3101023514 62.8610807781 Ag Ag (1) + 35 10 2.4084756735 65.5379549614 Ag Ag (1) + 36 98 2.4102752527 65.5869240012 g B2g (7) + 37 88 2.4102752527 65.5869240012 g B3g (6) + 38 11 2.4156872038 65.7341906762 g Ag (1) + 39 62 2.4156872038 65.7341906762 g B1g (4) + 40 99 2.4247404711 65.9805426059 g B2g (7) + 41 89 2.4247404711 65.9805426059 g B3g (6) + 42 63 2.4374548867 66.3265194417 g B1g (4) + 43 12 2.4374548867 66.3265194417 g Ag (1) + 44 76 2.6641411385 72.4949659521 Au B1u (5) + 45 34 2.6668110447 72.5676177933 u B2u (2) + 46 50 2.6668110447 72.5676177933 u B3u (3) + 47 107 2.6748996201 72.7877191183 u Au (8) + 48 77 2.6748996201 72.7877191183 u B1u (5) + 49 13 2.6846453200 73.0529130942 g Ag (1) + 50 64 2.6846453200 73.0529130942 g B1g (4) + 51 35 2.6885680956 73.1596572474 u B2u (2) + 52 51 2.6885680956 73.1596572474 u B3u (3) + 53 90 2.6959456321 73.3604102220 g B3g (6) + 54 100 2.6959456321 73.3604102220 g B2g (7) + 55 14 2.7001972446 73.4761024778 Ag Ag (1) + 56 36 6.7627773608 184.0245276130 u B2u (2) + 57 52 6.7627773608 184.0245276130 u B3u (3) + 58 78 6.7637365518 184.0506285282 Au B1u (5) + 59 15 7.6393935539 207.8784669388 Ag Ag (1) + 60 91 7.6427709672 207.9703710274 g B3g (6) + 61 101 7.6427709672 207.9703710274 g B2g (7) + 62 65 7.6529142549 208.2463839168 g B1g (4) + 63 16 7.6529142549 208.2463839168 g Ag (1) + 64 92 7.6698546646 208.7073559009 g B3g (6) + 65 102 7.6698546646 208.7073559009 g B2g (7) + 66 17 7.6936381524 209.3545375053 g Ag (1) + 67 66 7.6936381524 209.3545375053 g B1g (4) + 68 79 8.5054988429 231.4463900235 Au B1u (5) + 69 53 8.5100042773 231.5689891258 u B3u (3) + 70 37 8.5100042773 231.5689891258 u B2u (2) + 71 80 8.5235662866 231.9380301592 u B1u (5) + 72 108 8.5235662866 231.9380301592 u Au (8) + 73 38 8.5463323184 232.5575253797 u B2u (2) + 74 54 8.5463323184 232.5575253797 u B3u (3) + 75 18 8.8866313877 241.8175338250 Ag Ag (1) + 76 93 8.8903694946 241.9192528847 g B3g (6) + 77 103 8.8903694946 241.9192528847 g B2g (7) + 78 67 8.9018947697 242.2328715653 g B1g (4) + 79 19 8.9018947697 242.2328715653 g Ag (1) + 80 20 11.7688743391 320.2473518277 Ag Ag (1) + 81 81 25.4614834764 692.8421888089 Au B1u (5) + 82 39 25.4901944501 693.6234541233 u B2u (2) + 83 55 25.4901944501 693.6234541233 u B3u (3) + 84 21 36.2595812690 986.6733678337 Ag Ag (1) + 85 104 36.2677626110 986.8959934691 g B2g (7) + 86 94 36.2677626110 986.8959934691 g B3g (6) + 87 68 36.2922817657 987.5631935873 g B1g (4) + 88 22 36.2922817657 987.5631935873 g Ag (1) + 89 23 47.3642953262 1288.8479995917 Ag Ag (1) + 90 82 90.9211152971 2474.0893275040 Au B1u (5) + 91 56 90.9483710376 2474.8309939101 u B3u (3) + 92 40 90.9483710376 2474.8309939101 u B2u (2) + 93 83 111.4784287877 3033.4822665715 Au B1u (5) + 94 57 111.4820036075 3033.5795423641 u B3u (3) + 95 41 111.4820036075 3033.5795423641 u B2u (2) + 96 109 111.4927295216 3033.8714093245 u Au (8) + 97 84 111.4927295216 3033.8714093246 u B1u (5) + 98 42 111.5106109110 3034.3579866683 u B2u (2) + 99 58 111.5106109110 3034.3579866684 u B3u (3) + 100 24 156.1913811278 4250.1835556444 Ag Ag (1) + 101 105 156.1968584620 4250.3326014838 g B2g (7) + 102 95 156.1968584620 4250.3326014838 g B3g (6) + 103 69 156.2132331287 4250.7781788174 g B1g (4) + 104 25 156.2132331287 4250.7781788175 g Ag (1) + 105 26 164.2369563950 4469.1147889127 Ag Ag (1) + 106 85 308.6172481787 8397.9022640438 Au B1u (5) + 107 59 308.6318487540 8398.2995658949 u B3u (3) + 108 43 308.6318487540 8398.2995658949 u B2u (2) + 109 27 685.3542379222 18649.4369329153 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2488557097 -442.1538425288 Ag Ag (1) + 2 2 -1.3121041460 -35.7041689782 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 70 -0.3983070168 -10.8384849462 Au B1u (5) + 4 28 -0.3316777554 -9.0254105674 u B2u (2) + 5 44 -0.3316777554 -9.0254105674 u B3u (3) + 6 3 -0.1200678757 -3.2672129993 Ag Ag (1) + 7 71 -0.0723793551 -1.9695423811 Au B1u (5) + 8 29 -0.0626237185 -1.7040780152 u B2u (2) + 9 45 -0.0626237185 -1.7040780152 u B3u (3) + 10 4 0.0859977258 2.3401170893 Ag Ag (1) + 11 86 0.0887899123 2.4160963449 g B3g (6) + 12 96 0.0887899123 2.4160963449 g B2g (7) + 13 60 0.0970441594 2.6407058274 g B1g (4) + 14 5 0.0970441594 2.6407058274 g Ag (1) + 15 72 0.3001501413 8.1675005725 Au B1u (5) + 16 30 0.3306689022 8.9979582767 u B2u (2) + 17 46 0.3306689022 8.9979582767 u B3u (3) + 18 6 0.3604308348 9.8078216336 Ag Ag (1) + 19 73 0.6864295651 18.6786980734 Au B1u (5) + 20 47 0.6884998129 18.7350323788 u B3u (3) + 21 31 0.6884998129 18.7350323788 u B2u (2) + 22 106 0.6947643460 18.9054989903 u Au (8) + 23 74 0.6947643460 18.9054989903 u B1u (5) + 24 48 0.7054503781 19.1962807075 u B3u (3) + 25 32 0.7054503781 19.1962807075 u B2u (2) + 26 7 0.7700565264 20.9543033803 Ag Ag (1) + 27 87 0.7798389689 21.2204971729 g B3g (6) + 28 97 0.7798389689 21.2204971729 g B2g (7) + 29 61 0.8085950358 22.0029895357 g B1g (4) + 30 8 0.8085950358 22.0029895357 g Ag (1) + 31 75 1.7562134500 47.7889975214 Au B1u (5) + 32 33 1.8167011610 49.4349518159 u B2u (2) + 33 49 1.8167011610 49.4349518159 u B3u (3) + 34 9 2.3837847775 64.8660815231 Ag Ag (1) + 35 10 2.4193389628 65.8335600907 Ag Ag (1) + 36 98 2.4217554159 65.8993151238 g B2g (7) + 37 88 2.4217554159 65.8993151238 g B3g (6) + 38 11 2.4290320608 66.0973226962 g Ag (1) + 39 62 2.4290320608 66.0973226962 g B1g (4) + 40 99 2.4412451590 66.4296579963 g B2g (7) + 41 89 2.4412451590 66.4296579963 g B3g (6) + 42 63 2.4585337743 66.9001051337 g B1g (4) + 43 12 2.4585337743 66.9001051337 g Ag (1) + 44 76 2.6958143363 73.3568374792 Au B1u (5) + 45 34 2.7020029154 73.5252372782 u B2u (2) + 46 50 2.7020029154 73.5252372782 u B3u (3) + 47 107 2.7207414598 74.0351389941 u Au (8) + 48 77 2.7207414598 74.0351389941 u B1u (5) + 49 35 2.7527576773 74.9063445639 u B2u (2) + 50 51 2.7527576773 74.9063445639 u B3u (3) + 51 13 2.7684808987 75.3341951703 Ag Ag (1) + 52 100 2.7864131790 75.8221573257 g B2g (7) + 53 90 2.7864131790 75.8221573257 g B3g (6) + 54 14 2.8411183383 77.3107603878 g Ag (1) + 55 64 2.8411183383 77.3107603878 g B1g (4) + 56 78 6.7958555239 184.9246301921 Au B1u (5) + 57 36 6.8736799230 187.0423397540 u B2u (2) + 58 52 6.8736799230 187.0423397540 u B3u (3) + 59 15 7.6712841030 208.7462528969 Ag Ag (1) + 60 91 7.6765378441 208.8892144610 g B3g (6) + 61 101 7.6765378441 208.8892144610 g B2g (7) + 62 65 7.6923424670 209.3192801128 g B1g (4) + 63 16 7.6923424670 209.3192801128 g Ag (1) + 64 92 7.7188325433 210.0401117370 g B3g (6) + 65 102 7.7188325433 210.0401117370 g B2g (7) + 66 66 7.7562470121 211.0582111909 g B1g (4) + 67 17 7.7562470121 211.0582111909 g Ag (1) + 68 79 8.5573904742 232.8584330956 Au B1u (5) + 69 53 8.5677025765 233.1390396670 u B3u (3) + 70 37 8.5677025765 233.1390396670 u B2u (2) + 71 80 8.5988301755 233.9860646960 u B1u (5) + 72 108 8.5988301755 233.9860646960 u Au (8) + 73 38 8.6515086112 235.4195178067 u B2u (2) + 74 54 8.6515086112 235.4195178067 u B3u (3) + 75 18 8.9464188024 243.4444320880 Ag Ag (1) + 76 93 8.9680757872 244.0337486064 g B3g (6) + 77 103 8.9680757872 244.0337486064 g B2g (7) + 78 67 9.0336651243 245.8185252039 g B1g (4) + 79 19 9.0336651243 245.8185252039 g Ag (1) + 80 20 11.8322735671 321.9725325274 Ag Ag (1) + 81 81 25.4803860181 693.3565531172 Au B1u (5) + 82 39 25.5456083438 695.1313428298 u B2u (2) + 83 55 25.5456083438 695.1313428299 u B3u (3) + 84 21 36.2868662205 987.4158291111 Ag Ag (1) + 85 104 36.3029497693 987.8534847247 g B2g (7) + 86 94 36.3029497693 987.8534847247 g B3g (6) + 87 68 36.3511437340 989.1649091739 g B1g (4) + 88 22 36.3511437340 989.1649091739 g Ag (1) + 89 23 47.3900428270 1289.5486247079 Ag Ag (1) + 90 82 90.9283015178 2474.2848745124 Au B1u (5) + 91 56 90.9671295319 2475.3414384906 u B3u (3) + 92 40 90.9671295319 2475.3414384906 u B2u (2) + 93 83 111.4911052146 3033.8272096835 Au B1u (5) + 94 57 111.4961687177 3033.9649946076 u B3u (3) + 95 41 111.4961687177 3033.9649946076 u B2u (2) + 96 109 111.5113628249 3034.3784472858 u Au (8) + 97 84 111.5113628249 3034.3784472858 u B1u (5) + 98 42 111.5366984375 3035.0678643524 u B2u (2) + 99 58 111.5366984375 3035.0678643524 u B3u (3) + 100 24 156.1978107035 4250.3585132936 Ag Ag (1) + 101 105 156.2050482423 4250.5554567372 g B2g (7) + 102 95 156.2050482423 4250.5554567372 g B3g (6) + 103 69 156.2266695492 4251.1438024073 g B1g (4) + 104 25 156.2266695492 4251.1438024073 g Ag (1) + 105 26 164.2447290891 4469.3262946739 Ag Ag (1) + 106 85 308.6192431575 8397.9565501778 Au B1u (5) + 107 59 308.6367110971 8398.4318769791 u B3u (3) + 108 43 308.6367110971 8398.4318769791 u B2u (2) + 109 27 685.3562034538 18649.4904177500 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.54/ 1.54 seconds. +--executable xvscf finished with status 0 in 1.58 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58469 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 268592 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458386 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971265 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391504 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3209822 1 56 90.9483710 3 + 2 -1.6129287 1 57 111.4820036 3 + 3 -1.1099648 2 58 111.5106109 3 + 4 -1.1099648 3 59 308.6318488 3 + 5 -0.1295240 1 60 0.0839909 4 + 6 0.0805858 1 61 0.7220499 4 + 7 0.0839909 1 62 2.4156872 4 + 8 0.3273925 1 63 2.4374549 4 + 9 0.7220499 1 64 2.6846453 4 + 10 0.7339812 1 65 7.6529143 4 + 11 2.3101024 1 66 7.6936382 4 + 12 2.4084757 1 67 8.9018948 4 + 13 2.4156872 1 68 36.2922818 4 + 14 2.4374549 1 69 156.2132331 4 + 15 2.6846453 1 70 -0.4672714 5 + 16 2.7001972 1 71 -0.0771434 5 + 17 7.6393936 1 72 0.2833242 5 + 18 7.6529143 1 73 0.6808143 5 + 19 7.6936382 1 74 0.6866487 5 + 20 8.8866314 1 75 1.7248322 5 + 21 8.9018948 1 76 2.6641411 5 + 22 11.7688743 1 77 2.6748996 5 + 23 36.2595813 1 78 6.7637366 5 + 24 36.2922818 1 79 8.5054988 5 + 25 47.3642953 1 80 8.5235663 5 + 26 156.1913811 1 81 25.4614835 5 + 27 156.2132331 1 82 90.9211153 5 + 28 164.2369564 1 83 111.4784288 5 + 29 685.3542379 1 84 111.4927295 5 + 30 -0.0847282 2 85 308.6172482 5 + 31 0.2499569 2 86 0.0813579 6 + 32 0.6822541 2 87 0.7307659 6 + 33 0.6941251 2 88 2.4102753 6 + 34 1.6818376 2 89 2.4247405 6 + 35 2.6668110 2 90 2.6959456 6 + 36 2.6885681 2 91 7.6427710 6 + 37 6.7627774 2 92 7.6698547 6 + 38 8.5100043 2 93 8.8903695 6 + 39 8.5463323 2 94 36.2677626 6 + 40 25.4901945 2 95 156.1968585 6 + 41 90.9483710 2 96 0.0813579 7 + 42 111.4820036 2 97 0.7307659 7 + 43 111.5106109 2 98 2.4102753 7 + 44 308.6318488 2 99 2.4247405 7 + 45 -0.0847282 3 100 2.6959456 7 + 46 0.2499569 3 101 7.6427710 7 + 47 0.6822541 3 102 7.6698547 7 + 48 0.6941251 3 103 8.8903695 7 + 49 1.6818376 3 104 36.2677626 7 + 50 2.6668110 3 105 156.1968585 7 + 51 2.6885681 3 106 0.6866487 8 + 52 6.7627774 3 107 2.6748996 8 + 53 8.5100043 3 108 8.5235663 8 + 54 8.5463323 3 109 111.4927295 8 + 55 25.4901945 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2488557 1 56 90.9671295 3 + 2 -1.3121041 1 57 111.4961687 3 + 3 -0.1200679 1 58 111.5366984 3 + 4 0.0859977 1 59 308.6367111 3 + 5 0.0970442 1 60 0.0970442 4 + 6 0.3604308 1 61 0.8085950 4 + 7 0.7700565 1 62 2.4290321 4 + 8 0.8085950 1 63 2.4585338 4 + 9 2.3837848 1 64 2.8411183 4 + 10 2.4193390 1 65 7.6923425 4 + 11 2.4290321 1 66 7.7562470 4 + 12 2.4585338 1 67 9.0336651 4 + 13 2.7684809 1 68 36.3511437 4 + 14 2.8411183 1 69 156.2266695 4 + 15 7.6712841 1 70 -0.3983070 5 + 16 7.6923425 1 71 -0.0723794 5 + 17 7.7562470 1 72 0.3001501 5 + 18 8.9464188 1 73 0.6864296 5 + 19 9.0336651 1 74 0.6947643 5 + 20 11.8322736 1 75 1.7562135 5 + 21 36.2868662 1 76 2.6958143 5 + 22 36.3511437 1 77 2.7207415 5 + 23 47.3900428 1 78 6.7958555 5 + 24 156.1978107 1 79 8.5573905 5 + 25 156.2266695 1 80 8.5988302 5 + 26 164.2447291 1 81 25.4803860 5 + 27 685.3562035 1 82 90.9283015 5 + 28 -0.3316778 2 83 111.4911052 5 + 29 -0.0626237 2 84 111.5113628 5 + 30 0.3306689 2 85 308.6192432 5 + 31 0.6884998 2 86 0.0887899 6 + 32 0.7054504 2 87 0.7798390 6 + 33 1.8167012 2 88 2.4217554 6 + 34 2.7020029 2 89 2.4412452 6 + 35 2.7527577 2 90 2.7864132 6 + 36 6.8736799 2 91 7.6765378 6 + 37 8.5677026 2 92 7.7188325 6 + 38 8.6515086 2 93 8.9680758 6 + 39 25.5456083 2 94 36.3029498 6 + 40 90.9671295 2 95 156.2050482 6 + 41 111.4961687 2 96 0.0887899 7 + 42 111.5366984 2 97 0.7798390 7 + 43 308.6367111 2 98 2.4217554 7 + 44 -0.3316778 3 99 2.4412452 7 + 45 -0.0626237 3 100 2.7864132 7 + 46 0.3306689 3 101 7.6765378 7 + 47 0.6884998 3 102 7.7188325 7 + 48 0.7054504 3 103 8.9680758 7 + 49 1.8167012 3 104 36.3029498 7 + 50 2.7020029 3 105 156.2050482 7 + 51 2.7527577 3 106 0.6947643 8 + 52 6.8736799 3 107 2.7207415 8 + 53 8.5677026 3 108 8.5988302 8 + 54 8.6515086 3 109 111.5113628 8 + 55 25.5456083 3 +------------------------------------------------------------------------ + -16.3209822280275 -1.61292874186613 -1.10996484198465 + -1.10996484198463 -0.129524017366073 8.058575166347830E-002 + 8.399088784918082E-002 0.327392472658403 0.722049873294201 + 0.733981185489779 2.31010235143407 2.40847567350974 + 2.41568720376847 2.43745488668088 2.68464531995103 + 2.70019724457540 7.63939355390338 7.65291425487942 + 7.69363815238031 8.88663138769229 8.90189476972002 + 11.7688743391015 36.2595812689809 36.2922817657019 + 47.3642953261856 156.191381127811 156.213233128656 + 164.236956394973 685.354237922181 -8.472820786264887E-002 + 0.249956869669992 0.682254059868982 0.694125071321712 + 1.68183760224759 2.66681104472129 2.68856809563769 + 6.76277736077757 8.51000427732047 8.54633231839784 + 25.4901944501385 90.9483710376179 111.482003607507 + 111.510610911033 308.631848753963 -8.472820786264539E-002 + 0.249956869670007 0.682254059868971 0.694125071321701 + 1.68183760224764 2.66681104472131 2.68856809563770 + 6.76277736077821 8.51000427732041 8.54633231839784 + 25.4901944501390 90.9483710376177 111.482003607507 + 111.510610911034 308.631848753963 8.399088784917891E-002 + 0.722049873294196 2.41568720376847 2.43745488668088 + 2.68464531995104 7.65291425487933 7.69363815238033 + 8.90189476971999 36.2922817657016 156.213233128655 + -0.467271407824366 -7.714342023162102E-002 0.283324213306282 + 0.680814294919040 0.686648680903477 1.72483217221548 + 2.66414113852425 2.67489962007178 6.76373655182207 + 8.50549884294067 8.52356628657150 25.4614834763929 + 90.9211152970620 111.478428787693 111.492729521593 + 308.617248178709 8.135794382866438E-002 0.730765881337750 + 2.41027525271523 2.42474047114769 2.69594563214880 + 7.64277096721997 7.66985466460532 8.89036949458145 + 36.2677626110380 156.196858461956 8.135794382867192E-002 + 0.730765881337753 2.41027525271522 2.42474047114769 + 2.69594563214880 7.64277096721999 7.66985466460532 + 8.89036949458150 36.2677626110380 156.196858461956 + 0.686648680903473 2.67489962007176 8.52356628657153 + 111.492729521592 + -16.2488557097334 -1.31210414602497 -0.120067875686566 + 8.599772583838178E-002 9.704415937035281E-002 0.360430834750313 + 0.770056526426904 0.808595035845583 2.38378477747951 + 2.41933896277585 2.42903206076028 2.45853377427565 + 2.76848089870849 2.84111833828343 7.67128410299557 + 7.69234246696763 7.75624701208422 8.94641880235927 + 9.03366512427598 11.8322735670781 36.2868662205217 + 36.3511437339810 47.3900428269981 156.197810703500 + 156.226669549160 164.244729089148 685.356203453808 + -0.331677755398067 -6.262371854247148E-002 0.330668902217274 + 0.688499812869277 0.705450378075392 1.81670116102616 + 2.70200291537547 2.75275767728659 6.87367992301215 + 8.56770257652502 8.65150861116082 25.5456083438171 + 90.9671295319234 111.496168717670 111.536698437478 + 308.636711097132 -0.331677755398058 -6.262371854244089E-002 + 0.330668902217279 0.688499812869264 0.705450378075383 + 1.81670116102617 2.70200291537550 2.75275767728660 + 6.87367992301297 8.56770257652496 8.65150861116085 + 25.5456083438180 90.9671295319233 111.496168717670 + 111.536698437479 308.636711097131 9.704415937035178E-002 + 0.808595035845583 2.42903206076028 2.45853377427564 + 2.84111833828343 7.69234246696759 7.75624701208421 + 9.03366512427593 36.3511437339808 156.226669549159 + -0.398307016842153 -7.237935507048657E-002 0.300150141299827 + 0.686429565114826 0.694764345951753 1.75621345004431 + 2.69581433626119 2.72074145976957 6.79585552390910 + 8.55739047415136 8.59883017546158 25.4803860180513 + 90.9283015178274 111.491105214574 111.511362824935 + 308.619243157545 8.878991227155260E-002 0.779838968897957 + 2.42175541592722 2.44124515904884 2.78641317904067 + 7.67653784412275 7.71883254333090 8.96807578722286 + 36.3029497693485 156.205048242318 8.878991227155493E-002 + 0.779838968897975 2.42175541592722 2.44124515904884 + 2.78641317904067 7.67653784412277 7.71883254333091 + 8.96807578722288 36.3029497693484 156.205048242318 + 0.694764345951717 2.72074145976955 8.59883017546160 + 111.511362824935 + @CHECKOUT-I, Total execution time (CPU/WALL): 20.02/ 274.90 seconds. +--executable xvtran finished with status 0 in 274.92 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 1969356 + PPPH 302440 + PPHH 12229 + PHPH 7919 + PHHH 710 + HHHH 22 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2123071 + PPPH 163200 + PPHH 3525 + PHPH 2724 + PHHH 150 + HHHH 6 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4083738 + PPPH1H 314300 + PPPH2H 157140 + PPHH 12648 + PHPH1P 2628 + PHPH2P 8250 + PHHH1P 240 + PHHH2P 398 + HHHH 15 + + TOTAL 4579357 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.887409027573 a.u. + E2(AA) = -0.018223194120 a.u. + E2(BB) = -0.001056585378 a.u. + E2(AB) = -0.114916783453 a.u. + E2(SINGLE) = -0.004240520466 a.u. + E2(TOT) = -0.134196562951 a.u. + Total MP2 energy = -54.025846110989 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 61 9]-0.01391 [ 4 2 97 70]-0.01181 [ 3 2 87 70]-0.01181 +[ 4 3 46 31]-0.01149 [ 4 3 49 34]-0.01142 [ 4 3 64 15]-0.01061 +[ 4 3 49 31]-0.00992 [ 4 3 46 34]-0.00992 [ 4 3 61 15] 0.00965 +[ 4 3 64 9] 0.00965 [ 3 2 90 70] 0.00879 [ 4 2 100 70] 0.00879 +[ 4 2 46 8] 0.00718 [ 3 2 31 8] 0.00718 [ 4 2 49 11]-0.00683 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 4310 symmetry allowed elements): 0.0536400716. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 78 70] 0.00187 [ 2 1 52 44] 0.00179 [ 2 1 36 28] 0.00179 +[ 2 1 52 46] 0.00107 [ 2 1 36 30] 0.00107 [ 2 1 81 70]-0.00106 +[ 2 1 52 49] 0.00104 [ 2 1 36 33] 0.00104 [ 2 1 75 70] 0.00103 +[ 2 1 78 75] 0.00102 [ 2 1 39 28]-0.00101 [ 2 1 55 44]-0.00101 +[ 2 1 78 72] 0.00100 [ 2 1 49 44] 0.00099 [ 2 1 33 28] 0.00099 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0057383174. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 70 70]-0.06315 [ 4 2 97 70]-0.02245 [ 3 2 87 70]-0.02245 +[ 4 2 9 44] 0.02179 [ 4 2 61 28]-0.02179 [ 3 2 61 44]-0.02179 +[ 3 2 9 28]-0.02179 [ 2 2 70 72]-0.01773 [ 3 2 90 70] 0.01707 +[ 4 2 100 70] 0.01707 [ 3 2 15 28] 0.01620 [ 3 2 64 44] 0.01620 +[ 4 2 64 28] 0.01620 [ 4 2 15 44]-0.01620 [ 2 2 72 70]-0.01498 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12648 symmetry allowed elements): 0.1326139046. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.80/ 72.16 seconds. +--executable xintprc finished with status 0 in 72.22 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.138494262107 a.u. + transposing abij + The total correlation energy is -0.153624956625 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27043955E-01. + Largest element of DIIS residual : -0.27043955E-01. + transposing abij + The total correlation energy is -0.157971633612 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14317391E-01. + Largest element of DIIS residual : -0.60708373E-02. + transposing abij + The total correlation energy is -0.160719445089 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33759573E-02. + Largest element of DIIS residual : -0.57892103E-03. + transposing abij + The total correlation energy is -0.161205587922 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.47013261E-03. + Largest element of DIIS residual : 0.10477972E-03. + transposing abij + The total correlation energy is -0.161265565979 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.38224384E-04. + Largest element of DIIS residual : 0.15358736E-04. + transposing abij + The total correlation energy is -0.161269124591 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.85977163E-05. + Largest element of DIIS residual : -0.83097819E-05. + transposing abij + The total correlation energy is -0.161271362399 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.21465868E-05. + Largest element of DIIS residual : -0.13702736E-05. + transposing abij + The total correlation energy is -0.161272206057 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.99182950E-06. + Largest element of DIIS residual : -0.66308889E-06. + transposing abij + The total correlation energy is -0.161272426954 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.42580822E-06. + Largest element of DIIS residual : -0.20550336E-06. + transposing abij + The total correlation energy is -0.161272475154 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19586126E-06. + Largest element of DIIS residual : -0.11167290E-06. + transposing abij + The total correlation energy is -0.161272504686 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.94047125E-07. + Largest element of DIIS residual : -0.37480238E-07. + transposing abij + The total correlation energy is -0.161272524177 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.20327161E-07. + Largest element of DIIS residual : 0.86379277E-08. + transposing abij + The total correlation energy is -0.161272527547 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.77652260E-07. + Largest element of DIIS residual : -0.13429868E-07. + transposing abij + The total correlation energy is -0.161272531136 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.66957268E-07. + Largest element of DIIS residual : -0.10574345E-07. + transposing abij + The total correlation energy is -0.161272532755 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.64185828E-07. + Largest element of DIIS residual : -0.64505211E-08. + transposing abij + The total correlation energy is -0.161272540464 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.93835108E-07. + Largest element of DIIS residual : -0.69707509E-08. + transposing abij + The total correlation energy is -0.161272538538 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.22153414E-07. + Largest element of DIIS residual : -0.12633398E-08. + transposing abij + The total correlation energy is -0.161272537295 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.19743693E-07. + Largest element of DIIS residual : -0.31765007E-09. + transposing abij + The total correlation energy is -0.161272538368 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.18365603E-09. + Largest element of DIIS residual : -0.97485648E-10. + transposing abij + The total correlation energy is -0.161272538398 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.13656896E-08. + Largest element of DIIS residual : 0.26587424E-10. + transposing abij + The total correlation energy is -0.161272538445 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.86297039E-09. + Largest element of DIIS residual : 0.69766830E-10. + transposing abij + The total correlation energy is -0.161272538492 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.53213656E-09. + Largest element of DIIS residual : 0.12997964E-10. + transposing abij + The total correlation energy is -0.161272538478 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.37536984E-09. + Largest element of DIIS residual : 0.84727025E-11. + transposing abij + The total correlation energy is -0.161272538492 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.68783129E-10. + Largest element of DIIS residual : 0.20028164E-11. + Amplitude equations converged in 24iterations. + The total correlation energy is -0.161272538490 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01839 [ 2 5 ] 0.01439 [ 2 10 ] 0.01169 +[ 2 16 ]-0.00930 [ 2 11 ] 0.00847 [ 2 6 ]-0.00517 +[ 4 49 ] 0.00263 [ 3 34 ] 0.00263 [ 2 20 ] 0.00194 +[ 4 46 ] 0.00170 [ 3 31 ] 0.00170 [ 1 11 ] 0.00142 +[ 1 8 ]-0.00094 [ 1 22 ]-0.00083 [ 1 20 ] 0.00076 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 80 symmetry allowed elements): 0.0299450342. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 61 9]-0.01486 [ 4 3 46 31]-0.01463 [ 4 3 49 34]-0.01380 +[ 4 3 49 31]-0.01256 [ 4 3 46 34]-0.01256 [ 4 2 97 70]-0.01231 +[ 3 2 87 70]-0.01231 [ 4 3 64 15]-0.01118 [ 4 3 61 15] 0.01026 +[ 4 3 64 9] 0.01026 [ 4 2 46 8] 0.00898 [ 3 2 31 8] 0.00898 +[ 3 2 90 70] 0.00822 [ 4 2 100 70] 0.00822 [ 4 2 49 11]-0.00815 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 4310 symmetry allowed elements): 0.0604562599. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ]-0.02575 [ 2 13 ] 0.01794 [ 2 4 ] 0.01294 +[ 2 6 ] 0.01172 [ 2 3 ]-0.01071 [ 2 18 ]-0.00343 +[ 2 9 ]-0.00204 [ 1 13 ] 0.00078 [ 2 20 ]-0.00077 +[ 1 18 ]-0.00076 [ 1 9 ]-0.00073 [ 1 20 ] 0.00051 +[ 1 6 ] 0.00051 [ 1 7 ]-0.00040 [ 2 10 ] 0.00031 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 50 symmetry allowed elements): 0.0377335280. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 52 44] 0.00172 [ 2 1 36 28] 0.00172 [ 2 1 78 70] 0.00161 +[ 2 1 52 46] 0.00104 [ 2 1 36 30] 0.00104 [ 2 1 78 75] 0.00104 +[ 2 1 52 49] 0.00103 [ 2 1 36 33] 0.00103 [ 2 1 81 70]-0.00098 +[ 2 1 39 28]-0.00098 [ 2 1 55 44]-0.00098 [ 2 1 78 72] 0.00096 +[ 2 1 49 44] 0.00093 [ 2 1 33 28] 0.00093 [ 2 1 81 75]-0.00093 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0054839599. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 70 70]-0.12165 [ 2 2 70 72]-0.03211 [ 4 2 97 70]-0.03075 +[ 3 2 87 70]-0.03075 [ 4 2 9 44] 0.02944 [ 4 2 61 28]-0.02944 +[ 3 2 61 44]-0.02944 [ 3 2 9 28]-0.02944 [ 2 2 72 70]-0.02813 +[ 2 2 70 71]-0.02585 [ 2 2 71 70]-0.02109 [ 3 2 90 70] 0.02089 +[ 4 2 100 70] 0.02089 [ 3 2 15 28] 0.01953 [ 4 2 64 28] 0.01953 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12648 symmetry allowed elements): 0.1960823514. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.138494262107 -54.025903289680 DIIS + 1 -0.153624956625 -54.041033984198 DIIS + 2 -0.157971633612 -54.045380661184 DIIS + 3 -0.160719445089 -54.048128472662 DIIS + 4 -0.161205587922 -54.048614615495 DIIS + 5 -0.161265565979 -54.048674593552 DIIS + 6 -0.161269124591 -54.048678152163 DIIS + 7 -0.161271362399 -54.048680389971 DIIS + 8 -0.161272206057 -54.048681233629 DIIS + 9 -0.161272426954 -54.048681454527 DIIS + 10 -0.161272475154 -54.048681502727 DIIS + 11 -0.161272504686 -54.048681532258 DIIS + 12 -0.161272524177 -54.048681551750 DIIS + 13 -0.161272527547 -54.048681555119 DIIS + 14 -0.161272531136 -54.048681558709 DIIS + 15 -0.161272532755 -54.048681560328 DIIS + 16 -0.161272540464 -54.048681568036 DIIS + 17 -0.161272538538 -54.048681566110 DIIS + 18 -0.161272537295 -54.048681564868 DIIS + 19 -0.161272538368 -54.048681565941 DIIS + 20 -0.161272538398 -54.048681565971 DIIS + 21 -0.161272538445 -54.048681566017 DIIS + 22 -0.161272538492 -54.048681566064 DIIS + 23 -0.161272538478 -54.048681566051 DIIS + 24 -0.161272538490 -54.048681566063 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.88740902757267 a.u. + The correlation energy is -0.16127253848990 a.u. + The total energy is -54.04868156606258 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 668.16/ 187.88 seconds. +--executable xvcc finished with status 0 in 187.93 seconds (walltime). + The final electronic energy is -54.048681566062577 a.u. + This computation required 540.63 seconds (walltime). diff --git a/N+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt b/N+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..970b254 --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1357 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra108 + Sat 16 Mar 2024 07:50:21 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=30 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 24.06 seconds. +--executable xjoda finished with status 0 in 24.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 5 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 45840.0000000000 9.200000000000000E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 6868.00000000000 7.170000000000000E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1563.00000000000 3.749000000000000E-003 -8.240000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 442.400000000000 1.553200000000000E-002 -3.478000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 144.300000000000 5.314600000000000E-002 -1.196600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.1800000000000 0.146787000000000 -3.538800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3400000000000 0.304663000000000 -8.007700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.38100000000000 0.397684000000000 -0.146722000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.52900000000000 0.217641000000000 -0.116360000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.05400000000000 1.696300000000000E-002 0.279919000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.411800000000000 -2.745000000000000E-003 0.585481000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.155200000000000 9.530000000000000E-004 0.284028000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9.86200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.6270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 71.8940000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.464000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 8 + 49.3300000000000 5.533000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3700000000000 3.796200000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.43500000000000 0.149028000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.18200000000000 0.348922000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.417300000000000 0.458972000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.142800000000000 0.244923000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 33.3490000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 98.2450000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.402000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 2.83700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.968000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.335000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.8280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 45.2180000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.111000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.02700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.685000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 28.3640000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.245000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42700000000000 1.00000000000000 0.000000000000000E+000 + 0.559000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.04/ 0.04 SECONDS. + @TWOEL-I, 58469 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458386 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 268592 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971265 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1756712. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 2.78/ 2.81 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.83/ 2.90 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 2.94 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 28610 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.693593033455222 0.1016258368D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.815572952777984 0.9956740040D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852783915182684 0.1325372238D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.886563966277386 0.2842468697D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.887376506113753 0.6083240797D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.887407337148630 0.5593502691D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.887408829047494 0.1729299787D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.887409026120203 0.4384272808D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.887409027565596 0.3631436070D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.887409027572005 0.3017183091D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.887409027572225 0.2667995730D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.887409027572126 0.2877537408D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.887409027572104 0.1550510609D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.887409027572346 0.1288807117D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -53.887409027572261 0.1381900731D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -53.887409027572289 0.5031136098D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -53.887409027572239 0.3543385585D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 18 -53.887409027572460 0.3604944433D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000002 + total beta spin electron number: 2.00000000000002 + E(ROHF)= -53.887409027572673 0.9241429844D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3209822280 -444.1165048714 Ag Ag (1) + 2 2 -1.6129287419 -43.8900223918 Ag Ag (1) + 3 28 -1.1099648420 -30.2036788758 u B2u (2) + 4 44 -1.1099648420 -30.2036788758 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 70 -0.4672714078 -12.7151014302 Au B1u (5) + 6 3 -0.1295240174 -3.5245276961 Ag Ag (1) + 7 29 -0.0847282079 -2.3055717489 u B2u (2) + 8 45 -0.0847282079 -2.3055717489 u B3u (3) + 9 71 -0.0771434202 -2.0991791847 Au B1u (5) + 10 4 0.0805857517 2.1928497851 Ag Ag (1) + 11 86 0.0813579438 2.2138622022 g B3g (6) + 12 96 0.0813579438 2.2138622022 g B2g (7) + 13 60 0.0839908878 2.2855082514 g B1g (4) + 14 5 0.0839908878 2.2855082514 g Ag (1) + 15 30 0.2499568697 6.8016722141 u B2u (2) + 16 46 0.2499568697 6.8016722141 u B3u (3) + 17 72 0.2833242133 7.7096437948 Au B1u (5) + 18 6 0.3273924727 8.9088020958 Ag Ag (1) + 19 73 0.6808142949 18.5258988032 Au B1u (5) + 20 47 0.6822540599 18.5650767993 u B3u (3) + 21 31 0.6822540599 18.5650767993 u B2u (2) + 22 106 0.6866486809 18.6846605172 u Au (8) + 23 74 0.6866486809 18.6846605172 u B1u (5) + 24 48 0.6941250713 18.8881034433 u B3u (3) + 25 32 0.6941250713 18.8881034433 u B2u (2) + 26 61 0.7220498733 19.6479759361 g B1g (4) + 27 7 0.7220498733 19.6479759361 g Ag (1) + 28 87 0.7307658813 19.8851505727 g B3g (6) + 29 97 0.7307658813 19.8851505727 g B2g (7) + 30 8 0.7339811855 19.9726434467 Ag Ag (1) + 31 33 1.6818376022 45.7651278113 u B2u (2) + 32 49 1.6818376022 45.7651278113 u B3u (3) + 33 75 1.7248321722 46.9350695388 Au B1u (5) + 34 9 2.3101023514 62.8610807781 Ag Ag (1) + 35 10 2.4084756735 65.5379549614 Ag Ag (1) + 36 98 2.4102752527 65.5869240012 g B2g (7) + 37 88 2.4102752527 65.5869240012 g B3g (6) + 38 11 2.4156872038 65.7341906762 g Ag (1) + 39 62 2.4156872038 65.7341906762 g B1g (4) + 40 99 2.4247404711 65.9805426059 g B2g (7) + 41 89 2.4247404711 65.9805426059 g B3g (6) + 42 63 2.4374548867 66.3265194417 g B1g (4) + 43 12 2.4374548867 66.3265194417 g Ag (1) + 44 76 2.6641411385 72.4949659521 Au B1u (5) + 45 34 2.6668110447 72.5676177933 u B2u (2) + 46 50 2.6668110447 72.5676177933 u B3u (3) + 47 107 2.6748996201 72.7877191183 u Au (8) + 48 77 2.6748996201 72.7877191183 u B1u (5) + 49 13 2.6846453200 73.0529130942 g Ag (1) + 50 64 2.6846453200 73.0529130942 g B1g (4) + 51 35 2.6885680956 73.1596572474 u B2u (2) + 52 51 2.6885680956 73.1596572474 u B3u (3) + 53 90 2.6959456321 73.3604102220 g B3g (6) + 54 100 2.6959456321 73.3604102220 g B2g (7) + 55 14 2.7001972446 73.4761024778 Ag Ag (1) + 56 36 6.7627773608 184.0245276130 u B2u (2) + 57 52 6.7627773608 184.0245276130 u B3u (3) + 58 78 6.7637365518 184.0506285282 Au B1u (5) + 59 15 7.6393935539 207.8784669388 Ag Ag (1) + 60 91 7.6427709672 207.9703710274 g B3g (6) + 61 101 7.6427709672 207.9703710274 g B2g (7) + 62 65 7.6529142549 208.2463839168 g B1g (4) + 63 16 7.6529142549 208.2463839168 g Ag (1) + 64 92 7.6698546646 208.7073559009 g B3g (6) + 65 102 7.6698546646 208.7073559009 g B2g (7) + 66 17 7.6936381524 209.3545375053 g Ag (1) + 67 66 7.6936381524 209.3545375053 g B1g (4) + 68 79 8.5054988429 231.4463900235 Au B1u (5) + 69 53 8.5100042773 231.5689891258 u B3u (3) + 70 37 8.5100042773 231.5689891258 u B2u (2) + 71 80 8.5235662866 231.9380301592 u B1u (5) + 72 108 8.5235662866 231.9380301592 u Au (8) + 73 38 8.5463323184 232.5575253797 u B2u (2) + 74 54 8.5463323184 232.5575253797 u B3u (3) + 75 18 8.8866313877 241.8175338250 Ag Ag (1) + 76 93 8.8903694946 241.9192528847 g B3g (6) + 77 103 8.8903694946 241.9192528847 g B2g (7) + 78 67 8.9018947697 242.2328715653 g B1g (4) + 79 19 8.9018947697 242.2328715653 g Ag (1) + 80 20 11.7688743391 320.2473518277 Ag Ag (1) + 81 81 25.4614834764 692.8421888089 Au B1u (5) + 82 39 25.4901944501 693.6234541233 u B2u (2) + 83 55 25.4901944501 693.6234541233 u B3u (3) + 84 21 36.2595812690 986.6733678337 Ag Ag (1) + 85 104 36.2677626110 986.8959934691 g B2g (7) + 86 94 36.2677626110 986.8959934691 g B3g (6) + 87 68 36.2922817657 987.5631935873 g B1g (4) + 88 22 36.2922817657 987.5631935873 g Ag (1) + 89 23 47.3642953262 1288.8479995917 Ag Ag (1) + 90 82 90.9211152971 2474.0893275040 Au B1u (5) + 91 56 90.9483710376 2474.8309939101 u B3u (3) + 92 40 90.9483710376 2474.8309939101 u B2u (2) + 93 83 111.4784287877 3033.4822665715 Au B1u (5) + 94 57 111.4820036075 3033.5795423641 u B3u (3) + 95 41 111.4820036075 3033.5795423641 u B2u (2) + 96 109 111.4927295216 3033.8714093245 u Au (8) + 97 84 111.4927295216 3033.8714093246 u B1u (5) + 98 42 111.5106109110 3034.3579866683 u B2u (2) + 99 58 111.5106109110 3034.3579866684 u B3u (3) + 100 24 156.1913811278 4250.1835556444 Ag Ag (1) + 101 105 156.1968584620 4250.3326014838 g B2g (7) + 102 95 156.1968584620 4250.3326014838 g B3g (6) + 103 69 156.2132331287 4250.7781788174 g B1g (4) + 104 25 156.2132331287 4250.7781788175 g Ag (1) + 105 26 164.2369563950 4469.1147889127 Ag Ag (1) + 106 85 308.6172481787 8397.9022640438 Au B1u (5) + 107 59 308.6318487540 8398.2995658949 u B3u (3) + 108 43 308.6318487540 8398.2995658949 u B2u (2) + 109 27 685.3542379222 18649.4369329153 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2488557097 -442.1538425288 Ag Ag (1) + 2 2 -1.3121041460 -35.7041689782 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 70 -0.3983070168 -10.8384849462 Au B1u (5) + 4 28 -0.3316777554 -9.0254105674 u B2u (2) + 5 44 -0.3316777554 -9.0254105674 u B3u (3) + 6 3 -0.1200678757 -3.2672129993 Ag Ag (1) + 7 71 -0.0723793551 -1.9695423811 Au B1u (5) + 8 29 -0.0626237185 -1.7040780152 u B2u (2) + 9 45 -0.0626237185 -1.7040780152 u B3u (3) + 10 4 0.0859977258 2.3401170893 Ag Ag (1) + 11 86 0.0887899123 2.4160963449 g B3g (6) + 12 96 0.0887899123 2.4160963449 g B2g (7) + 13 60 0.0970441594 2.6407058274 g B1g (4) + 14 5 0.0970441594 2.6407058274 g Ag (1) + 15 72 0.3001501413 8.1675005725 Au B1u (5) + 16 30 0.3306689022 8.9979582767 u B2u (2) + 17 46 0.3306689022 8.9979582767 u B3u (3) + 18 6 0.3604308348 9.8078216336 Ag Ag (1) + 19 73 0.6864295651 18.6786980734 Au B1u (5) + 20 47 0.6884998129 18.7350323788 u B3u (3) + 21 31 0.6884998129 18.7350323788 u B2u (2) + 22 106 0.6947643460 18.9054989903 u Au (8) + 23 74 0.6947643460 18.9054989903 u B1u (5) + 24 48 0.7054503781 19.1962807075 u B3u (3) + 25 32 0.7054503781 19.1962807075 u B2u (2) + 26 7 0.7700565264 20.9543033803 Ag Ag (1) + 27 87 0.7798389689 21.2204971729 g B3g (6) + 28 97 0.7798389689 21.2204971729 g B2g (7) + 29 61 0.8085950358 22.0029895357 g B1g (4) + 30 8 0.8085950358 22.0029895357 g Ag (1) + 31 75 1.7562134500 47.7889975214 Au B1u (5) + 32 33 1.8167011610 49.4349518159 u B2u (2) + 33 49 1.8167011610 49.4349518159 u B3u (3) + 34 9 2.3837847775 64.8660815231 Ag Ag (1) + 35 10 2.4193389628 65.8335600907 Ag Ag (1) + 36 98 2.4217554159 65.8993151238 g B2g (7) + 37 88 2.4217554159 65.8993151238 g B3g (6) + 38 11 2.4290320608 66.0973226962 g Ag (1) + 39 62 2.4290320608 66.0973226962 g B1g (4) + 40 99 2.4412451590 66.4296579963 g B2g (7) + 41 89 2.4412451590 66.4296579963 g B3g (6) + 42 63 2.4585337743 66.9001051337 g B1g (4) + 43 12 2.4585337743 66.9001051337 g Ag (1) + 44 76 2.6958143363 73.3568374792 Au B1u (5) + 45 34 2.7020029154 73.5252372782 u B2u (2) + 46 50 2.7020029154 73.5252372782 u B3u (3) + 47 107 2.7207414598 74.0351389941 u Au (8) + 48 77 2.7207414598 74.0351389941 u B1u (5) + 49 35 2.7527576773 74.9063445639 u B2u (2) + 50 51 2.7527576773 74.9063445639 u B3u (3) + 51 13 2.7684808987 75.3341951703 Ag Ag (1) + 52 100 2.7864131790 75.8221573257 g B2g (7) + 53 90 2.7864131790 75.8221573257 g B3g (6) + 54 14 2.8411183383 77.3107603878 g Ag (1) + 55 64 2.8411183383 77.3107603878 g B1g (4) + 56 78 6.7958555239 184.9246301921 Au B1u (5) + 57 36 6.8736799230 187.0423397540 u B2u (2) + 58 52 6.8736799230 187.0423397540 u B3u (3) + 59 15 7.6712841030 208.7462528969 Ag Ag (1) + 60 91 7.6765378441 208.8892144610 g B3g (6) + 61 101 7.6765378441 208.8892144610 g B2g (7) + 62 65 7.6923424670 209.3192801128 g B1g (4) + 63 16 7.6923424670 209.3192801128 g Ag (1) + 64 92 7.7188325433 210.0401117370 g B3g (6) + 65 102 7.7188325433 210.0401117370 g B2g (7) + 66 66 7.7562470121 211.0582111909 g B1g (4) + 67 17 7.7562470121 211.0582111909 g Ag (1) + 68 79 8.5573904742 232.8584330956 Au B1u (5) + 69 53 8.5677025765 233.1390396670 u B3u (3) + 70 37 8.5677025765 233.1390396670 u B2u (2) + 71 80 8.5988301755 233.9860646960 u B1u (5) + 72 108 8.5988301755 233.9860646960 u Au (8) + 73 38 8.6515086112 235.4195178067 u B2u (2) + 74 54 8.6515086112 235.4195178067 u B3u (3) + 75 18 8.9464188024 243.4444320880 Ag Ag (1) + 76 93 8.9680757872 244.0337486064 g B3g (6) + 77 103 8.9680757872 244.0337486064 g B2g (7) + 78 67 9.0336651243 245.8185252039 g B1g (4) + 79 19 9.0336651243 245.8185252039 g Ag (1) + 80 20 11.8322735671 321.9725325274 Ag Ag (1) + 81 81 25.4803860181 693.3565531172 Au B1u (5) + 82 39 25.5456083438 695.1313428298 u B2u (2) + 83 55 25.5456083438 695.1313428299 u B3u (3) + 84 21 36.2868662205 987.4158291111 Ag Ag (1) + 85 104 36.3029497693 987.8534847247 g B2g (7) + 86 94 36.3029497693 987.8534847247 g B3g (6) + 87 68 36.3511437340 989.1649091739 g B1g (4) + 88 22 36.3511437340 989.1649091739 g Ag (1) + 89 23 47.3900428270 1289.5486247079 Ag Ag (1) + 90 82 90.9283015178 2474.2848745124 Au B1u (5) + 91 56 90.9671295319 2475.3414384906 u B3u (3) + 92 40 90.9671295319 2475.3414384906 u B2u (2) + 93 83 111.4911052146 3033.8272096835 Au B1u (5) + 94 57 111.4961687177 3033.9649946076 u B3u (3) + 95 41 111.4961687177 3033.9649946076 u B2u (2) + 96 109 111.5113628249 3034.3784472858 u Au (8) + 97 84 111.5113628249 3034.3784472858 u B1u (5) + 98 42 111.5366984375 3035.0678643524 u B2u (2) + 99 58 111.5366984375 3035.0678643524 u B3u (3) + 100 24 156.1978107035 4250.3585132936 Ag Ag (1) + 101 105 156.2050482423 4250.5554567372 g B2g (7) + 102 95 156.2050482423 4250.5554567372 g B3g (6) + 103 69 156.2266695492 4251.1438024073 g B1g (4) + 104 25 156.2266695492 4251.1438024073 g Ag (1) + 105 26 164.2447290891 4469.3262946739 Ag Ag (1) + 106 85 308.6192431575 8397.9565501778 Au B1u (5) + 107 59 308.6367110971 8398.4318769791 u B3u (3) + 108 43 308.6367110971 8398.4318769791 u B2u (2) + 109 27 685.3562034538 18649.4904177500 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.47/ 1.54 seconds. +--executable xvscf finished with status 0 in 1.57 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 28610 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58469 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 268592 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458386 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971265 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391504 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3209822 1 56 90.9483710 3 + 2 -1.6129287 1 57 111.4820036 3 + 3 -1.1099648 2 58 111.5106109 3 + 4 -1.1099648 3 59 308.6318488 3 + 5 -0.1295240 1 60 0.0839909 4 + 6 0.0805858 1 61 0.7220499 4 + 7 0.0839909 1 62 2.4156872 4 + 8 0.3273925 1 63 2.4374549 4 + 9 0.7220499 1 64 2.6846453 4 + 10 0.7339812 1 65 7.6529143 4 + 11 2.3101024 1 66 7.6936382 4 + 12 2.4084757 1 67 8.9018948 4 + 13 2.4156872 1 68 36.2922818 4 + 14 2.4374549 1 69 156.2132331 4 + 15 2.6846453 1 70 -0.4672714 5 + 16 2.7001972 1 71 -0.0771434 5 + 17 7.6393936 1 72 0.2833242 5 + 18 7.6529143 1 73 0.6808143 5 + 19 7.6936382 1 74 0.6866487 5 + 20 8.8866314 1 75 1.7248322 5 + 21 8.9018948 1 76 2.6641411 5 + 22 11.7688743 1 77 2.6748996 5 + 23 36.2595813 1 78 6.7637366 5 + 24 36.2922818 1 79 8.5054988 5 + 25 47.3642953 1 80 8.5235663 5 + 26 156.1913811 1 81 25.4614835 5 + 27 156.2132331 1 82 90.9211153 5 + 28 164.2369564 1 83 111.4784288 5 + 29 685.3542379 1 84 111.4927295 5 + 30 -0.0847282 2 85 308.6172482 5 + 31 0.2499569 2 86 0.0813579 6 + 32 0.6822541 2 87 0.7307659 6 + 33 0.6941251 2 88 2.4102753 6 + 34 1.6818376 2 89 2.4247405 6 + 35 2.6668110 2 90 2.6959456 6 + 36 2.6885681 2 91 7.6427710 6 + 37 6.7627774 2 92 7.6698547 6 + 38 8.5100043 2 93 8.8903695 6 + 39 8.5463323 2 94 36.2677626 6 + 40 25.4901945 2 95 156.1968585 6 + 41 90.9483710 2 96 0.0813579 7 + 42 111.4820036 2 97 0.7307659 7 + 43 111.5106109 2 98 2.4102753 7 + 44 308.6318488 2 99 2.4247405 7 + 45 -0.0847282 3 100 2.6959456 7 + 46 0.2499569 3 101 7.6427710 7 + 47 0.6822541 3 102 7.6698547 7 + 48 0.6941251 3 103 8.8903695 7 + 49 1.6818376 3 104 36.2677626 7 + 50 2.6668110 3 105 156.1968585 7 + 51 2.6885681 3 106 0.6866487 8 + 52 6.7627774 3 107 2.6748996 8 + 53 8.5100043 3 108 8.5235663 8 + 54 8.5463323 3 109 111.4927295 8 + 55 25.4901945 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2488557 1 56 90.9671295 3 + 2 -1.3121041 1 57 111.4961687 3 + 3 -0.1200679 1 58 111.5366984 3 + 4 0.0859977 1 59 308.6367111 3 + 5 0.0970442 1 60 0.0970442 4 + 6 0.3604308 1 61 0.8085950 4 + 7 0.7700565 1 62 2.4290321 4 + 8 0.8085950 1 63 2.4585338 4 + 9 2.3837848 1 64 2.8411183 4 + 10 2.4193390 1 65 7.6923425 4 + 11 2.4290321 1 66 7.7562470 4 + 12 2.4585338 1 67 9.0336651 4 + 13 2.7684809 1 68 36.3511437 4 + 14 2.8411183 1 69 156.2266695 4 + 15 7.6712841 1 70 -0.3983070 5 + 16 7.6923425 1 71 -0.0723794 5 + 17 7.7562470 1 72 0.3001501 5 + 18 8.9464188 1 73 0.6864296 5 + 19 9.0336651 1 74 0.6947643 5 + 20 11.8322736 1 75 1.7562135 5 + 21 36.2868662 1 76 2.6958143 5 + 22 36.3511437 1 77 2.7207415 5 + 23 47.3900428 1 78 6.7958555 5 + 24 156.1978107 1 79 8.5573905 5 + 25 156.2266695 1 80 8.5988302 5 + 26 164.2447291 1 81 25.4803860 5 + 27 685.3562035 1 82 90.9283015 5 + 28 -0.3316778 2 83 111.4911052 5 + 29 -0.0626237 2 84 111.5113628 5 + 30 0.3306689 2 85 308.6192432 5 + 31 0.6884998 2 86 0.0887899 6 + 32 0.7054504 2 87 0.7798390 6 + 33 1.8167012 2 88 2.4217554 6 + 34 2.7020029 2 89 2.4412452 6 + 35 2.7527577 2 90 2.7864132 6 + 36 6.8736799 2 91 7.6765378 6 + 37 8.5677026 2 92 7.7188325 6 + 38 8.6515086 2 93 8.9680758 6 + 39 25.5456083 2 94 36.3029498 6 + 40 90.9671295 2 95 156.2050482 6 + 41 111.4961687 2 96 0.0887899 7 + 42 111.5366984 2 97 0.7798390 7 + 43 308.6367111 2 98 2.4217554 7 + 44 -0.3316778 3 99 2.4412452 7 + 45 -0.0626237 3 100 2.7864132 7 + 46 0.3306689 3 101 7.6765378 7 + 47 0.6884998 3 102 7.7188325 7 + 48 0.7054504 3 103 8.9680758 7 + 49 1.8167012 3 104 36.3029498 7 + 50 2.7020029 3 105 156.2050482 7 + 51 2.7527577 3 106 0.6947643 8 + 52 6.8736799 3 107 2.7207415 8 + 53 8.5677026 3 108 8.5988302 8 + 54 8.6515086 3 109 111.5113628 8 + 55 25.5456083 3 +------------------------------------------------------------------------ + -16.3209822280275 -1.61292874186613 -1.10996484198465 + -1.10996484198463 -0.129524017366073 8.058575166347830E-002 + 8.399088784918082E-002 0.327392472658403 0.722049873294201 + 0.733981185489779 2.31010235143407 2.40847567350974 + 2.41568720376847 2.43745488668088 2.68464531995103 + 2.70019724457540 7.63939355390338 7.65291425487942 + 7.69363815238031 8.88663138769229 8.90189476972002 + 11.7688743391015 36.2595812689809 36.2922817657019 + 47.3642953261856 156.191381127811 156.213233128656 + 164.236956394973 685.354237922181 -8.472820786264887E-002 + 0.249956869669992 0.682254059868982 0.694125071321712 + 1.68183760224759 2.66681104472129 2.68856809563769 + 6.76277736077757 8.51000427732047 8.54633231839784 + 25.4901944501385 90.9483710376179 111.482003607507 + 111.510610911033 308.631848753963 -8.472820786264539E-002 + 0.249956869670007 0.682254059868971 0.694125071321701 + 1.68183760224764 2.66681104472131 2.68856809563770 + 6.76277736077821 8.51000427732041 8.54633231839784 + 25.4901944501390 90.9483710376177 111.482003607507 + 111.510610911034 308.631848753963 8.399088784917891E-002 + 0.722049873294196 2.41568720376847 2.43745488668088 + 2.68464531995104 7.65291425487933 7.69363815238033 + 8.90189476971999 36.2922817657016 156.213233128655 + -0.467271407824366 -7.714342023162102E-002 0.283324213306282 + 0.680814294919040 0.686648680903477 1.72483217221548 + 2.66414113852425 2.67489962007178 6.76373655182207 + 8.50549884294067 8.52356628657150 25.4614834763929 + 90.9211152970620 111.478428787693 111.492729521593 + 308.617248178709 8.135794382866438E-002 0.730765881337750 + 2.41027525271523 2.42474047114769 2.69594563214880 + 7.64277096721997 7.66985466460532 8.89036949458145 + 36.2677626110380 156.196858461956 8.135794382867192E-002 + 0.730765881337753 2.41027525271522 2.42474047114769 + 2.69594563214880 7.64277096721999 7.66985466460532 + 8.89036949458150 36.2677626110380 156.196858461956 + 0.686648680903473 2.67489962007176 8.52356628657153 + 111.492729521592 + -16.2488557097334 -1.31210414602497 -0.120067875686566 + 8.599772583838178E-002 9.704415937035281E-002 0.360430834750313 + 0.770056526426904 0.808595035845583 2.38378477747951 + 2.41933896277585 2.42903206076028 2.45853377427565 + 2.76848089870849 2.84111833828343 7.67128410299557 + 7.69234246696763 7.75624701208422 8.94641880235927 + 9.03366512427598 11.8322735670781 36.2868662205217 + 36.3511437339810 47.3900428269981 156.197810703500 + 156.226669549160 164.244729089148 685.356203453808 + -0.331677755398067 -6.262371854247148E-002 0.330668902217274 + 0.688499812869277 0.705450378075392 1.81670116102616 + 2.70200291537547 2.75275767728659 6.87367992301215 + 8.56770257652502 8.65150861116082 25.5456083438171 + 90.9671295319234 111.496168717670 111.536698437478 + 308.636711097132 -0.331677755398058 -6.262371854244089E-002 + 0.330668902217279 0.688499812869264 0.705450378075383 + 1.81670116102617 2.70200291537550 2.75275767728660 + 6.87367992301297 8.56770257652496 8.65150861116085 + 25.5456083438180 90.9671295319233 111.496168717670 + 111.536698437479 308.636711097131 9.704415937035178E-002 + 0.808595035845583 2.42903206076028 2.45853377427564 + 2.84111833828343 7.69234246696759 7.75624701208421 + 9.03366512427593 36.3511437339808 156.226669549159 + -0.398307016842153 -7.237935507048657E-002 0.300150141299827 + 0.686429565114826 0.694764345951753 1.75621345004431 + 2.69581433626119 2.72074145976957 6.79585552390910 + 8.55739047415136 8.59883017546158 25.4803860180513 + 90.9283015178274 111.491105214574 111.511362824935 + 308.619243157545 8.878991227155260E-002 0.779838968897957 + 2.42175541592722 2.44124515904884 2.78641317904067 + 7.67653784412275 7.71883254333090 8.96807578722286 + 36.3029497693485 156.205048242318 8.878991227155493E-002 + 0.779838968897975 2.42175541592722 2.44124515904884 + 2.78641317904067 7.67653784412277 7.71883254333091 + 8.96807578722288 36.3029497693484 156.205048242318 + 0.694764345951717 2.72074145976955 8.59883017546160 + 111.511362824935 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.60/ 320.95 seconds. +--executable xvtran finished with status 0 in 320.98 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 28610 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 1969356 + PPPH 302440 + PPHH 12229 + PHPH 7919 + PHHH 710 + HHHH 22 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2123071 + PPPH 163200 + PPHH 3525 + PHPH 2724 + PHHH 150 + HHHH 6 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4083738 + PPPH1H 314300 + PPPH2H 157140 + PPHH 12648 + PHPH1P 2628 + PHPH2P 8250 + PHHH1P 240 + PHHH2P 398 + HHHH 15 + + TOTAL 4579357 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.887409027573 a.u. + E2(AA) = -0.018223194120 a.u. + E2(BB) = -0.001056585378 a.u. + E2(AB) = -0.114916783453 a.u. + E2(SINGLE) = -0.004240520466 a.u. + E2(TOT) = -0.134196562951 a.u. + Total MP2 energy = -54.025846110989 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 61 9]-0.01391 [ 4 2 97 70]-0.01181 [ 3 2 87 70]-0.01181 +[ 4 3 46 31]-0.01149 [ 4 3 49 34]-0.01142 [ 4 3 64 15]-0.01061 +[ 4 3 49 31]-0.00992 [ 4 3 46 34]-0.00992 [ 4 3 61 15] 0.00965 +[ 4 3 64 9] 0.00965 [ 3 2 90 70] 0.00879 [ 4 2 100 70] 0.00879 +[ 4 2 46 8] 0.00718 [ 3 2 31 8] 0.00718 [ 4 2 49 11]-0.00683 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 4310 symmetry allowed elements): 0.0536400716. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 78 70] 0.00187 [ 2 1 52 44] 0.00179 [ 2 1 36 28] 0.00179 +[ 2 1 52 46] 0.00107 [ 2 1 36 30] 0.00107 [ 2 1 81 70]-0.00106 +[ 2 1 52 49] 0.00104 [ 2 1 36 33] 0.00104 [ 2 1 75 70] 0.00103 +[ 2 1 78 75] 0.00102 [ 2 1 39 28]-0.00101 [ 2 1 55 44]-0.00101 +[ 2 1 78 72] 0.00100 [ 2 1 49 44] 0.00099 [ 2 1 33 28] 0.00099 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0057383174. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 70 70]-0.06315 [ 4 2 97 70]-0.02245 [ 3 2 87 70]-0.02245 +[ 4 2 9 44] 0.02179 [ 4 2 61 28]-0.02179 [ 3 2 61 44]-0.02179 +[ 3 2 9 28]-0.02179 [ 2 2 70 72]-0.01773 [ 3 2 90 70] 0.01707 +[ 4 2 100 70] 0.01707 [ 3 2 15 28] 0.01620 [ 3 2 64 44] 0.01620 +[ 4 2 64 28] 0.01620 [ 4 2 15 44]-0.01620 [ 2 2 72 70]-0.01498 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12648 symmetry allowed elements): 0.1326139046. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 1.92/ 76.59 seconds. +--executable xintprc finished with status 0 in 76.64 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 28610 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.138494262107 a.u. + The total correlation energy is -0.152264338235 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.25352871E-01. + Largest element of DIIS residual : -0.25352871E-01. + The total correlation energy is -0.156016363595 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.12916795E-01. + Largest element of DIIS residual : -0.53662872E-02. + The total correlation energy is -0.158255369101 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29628315E-02. + Largest element of DIIS residual : -0.52425392E-03. + The total correlation energy is -0.158632860068 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.32773927E-03. + Largest element of DIIS residual : 0.87270859E-04. + The total correlation energy is -0.158652156497 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.21340674E-04. + Largest element of DIIS residual : 0.13775979E-04. + The total correlation energy is -0.158650832719 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72173617E-05. + Largest element of DIIS residual : -0.70475191E-05. + The total correlation energy is -0.158651175958 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.20404423E-05. + Largest element of DIIS residual : 0.13370211E-05. + The total correlation energy is -0.158651285262 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.64292805E-06. + Largest element of DIIS residual : 0.34286414E-06. + The total correlation energy is -0.158651266378 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.21451180E-06. + Largest element of DIIS residual : 0.16597334E-06. + The total correlation energy is -0.158651244716 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.86038293E-07. + Largest element of DIIS residual : 0.61290984E-07. + The total correlation energy is -0.158651236395 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.33103786E-07. + Largest element of DIIS residual : 0.15883196E-07. + The total correlation energy is -0.158651233392 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.83839862E-08. + Largest element of DIIS residual : 0.25150154E-08. + The total correlation energy is -0.158651232591 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.14597336E-08. + Largest element of DIIS residual : 0.71269991E-09. + The total correlation energy is -0.158651232429 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.35020467E-09. + Largest element of DIIS residual : -0.17647344E-09. + The total correlation energy is -0.158651232377 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.86238610E-10. + Largest element of DIIS residual : -0.66758302E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.158651232367 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01823 [ 2 5 ] 0.01422 [ 2 10 ] 0.01154 +[ 2 16 ]-0.00931 [ 2 11 ] 0.00846 [ 2 6 ]-0.00506 +[ 4 49 ] 0.00287 [ 3 34 ] 0.00287 [ 4 46 ] 0.00210 +[ 3 31 ] 0.00210 [ 2 20 ] 0.00196 [ 1 11 ] 0.00143 +[ 1 8 ]-0.00094 [ 1 22 ]-0.00083 [ 1 20 ] 0.00076 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 80 symmetry allowed elements): 0.0297945565. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 61 9]-0.01433 [ 4 3 46 31]-0.01406 [ 4 3 49 34]-0.01355 +[ 4 3 49 31]-0.01226 [ 4 3 46 34]-0.01226 [ 4 2 97 70]-0.01171 +[ 3 2 87 70]-0.01171 [ 4 3 64 15]-0.01098 [ 4 3 61 15] 0.01005 +[ 4 3 64 9] 0.01005 [ 4 2 46 8] 0.00867 [ 3 2 31 8] 0.00867 +[ 4 2 49 11]-0.00801 [ 3 2 34 11]-0.00801 [ 3 2 34 8] 0.00795 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 4310 symmetry allowed elements): 0.0586682266. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ]-0.02566 [ 2 13 ] 0.01785 [ 2 4 ] 0.01291 +[ 2 6 ] 0.01165 [ 2 3 ]-0.01065 [ 2 18 ]-0.00339 +[ 2 9 ]-0.00200 [ 1 13 ] 0.00078 [ 2 20 ]-0.00077 +[ 1 18 ]-0.00076 [ 1 9 ]-0.00073 [ 1 20 ] 0.00051 +[ 1 6 ] 0.00051 [ 1 7 ]-0.00040 [ 2 10 ] 0.00031 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 50 symmetry allowed elements): 0.0375695934. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 52 44] 0.00171 [ 2 1 36 28] 0.00171 [ 2 1 78 70] 0.00162 +[ 2 1 52 46] 0.00103 [ 2 1 36 30] 0.00103 [ 2 1 78 75] 0.00103 +[ 2 1 52 49] 0.00102 [ 2 1 36 33] 0.00102 [ 2 1 81 70]-0.00098 +[ 2 1 39 28]-0.00098 [ 2 1 55 44]-0.00098 [ 2 1 78 72] 0.00095 +[ 2 1 49 44] 0.00093 [ 2 1 33 28] 0.00093 [ 2 1 81 75]-0.00092 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0054589965. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 70 70]-0.11574 [ 2 2 70 72]-0.03064 [ 4 2 97 70]-0.02974 +[ 3 2 87 70]-0.02974 [ 4 2 9 44] 0.02850 [ 4 2 61 28]-0.02850 +[ 3 2 61 44]-0.02850 [ 3 2 9 28]-0.02850 [ 2 2 72 70]-0.02697 +[ 2 2 70 71]-0.02467 [ 3 2 90 70] 0.02056 [ 4 2 100 70] 0.02056 +[ 2 2 71 70]-0.02019 [ 4 2 70 97]-0.01931 [ 3 2 70 87]-0.01931 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12648 symmetry allowed elements): 0.1892439763. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.138494262107 -54.025903289680 DIIS + 1 -0.152264338235 -54.039673365808 DIIS + 2 -0.156016363595 -54.043425391167 DIIS + 3 -0.158255369101 -54.045664396674 DIIS + 4 -0.158632860068 -54.046041887641 DIIS + 5 -0.158652156497 -54.046061184070 DIIS + 6 -0.158650832719 -54.046059860292 DIIS + 7 -0.158651175958 -54.046060203531 DIIS + 8 -0.158651285262 -54.046060312835 DIIS + 9 -0.158651266378 -54.046060293951 DIIS + 10 -0.158651244716 -54.046060272289 DIIS + 11 -0.158651236395 -54.046060263967 DIIS + 12 -0.158651233392 -54.046060260965 DIIS + 13 -0.158651232591 -54.046060260164 DIIS + 14 -0.158651232429 -54.046060260002 DIIS + 15 -0.158651232367 -54.046060259939 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028815502308 + @TRPS2-I, E4ST B 0.000006824432244 + E(CCSD) = -54.046060259939 + E(CCSD(T)) = -54.048363826779 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.68/ 1.72 seconds. +--executable xvcc finished with status 0 in 1.75 seconds (walltime). + The final electronic energy is -54.048363826778697 a.u. + This computation required 428.07 seconds (walltime). diff --git a/N+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt b/N+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..b6a9615 --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1171 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra322 + Sun 17 Mar 2024 10:17:27 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 13.46 seconds. +--executable xjoda finished with status 0 in 13.52 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 4 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 11420.0000000000 5.230000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1712.00000000000 4.045000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 389.300000000000 2.077500000000000E-002 -4.624000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 110.000000000000 8.072699999999999E-002 -1.852800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 35.5700000000000 0.233074000000000 -5.733900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.5400000000000 0.433501000000000 -0.132076000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.64400000000000 0.347472000000000 -0.172510000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.29300000000000 4.126200000000000E-002 0.151814000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.511800000000000 -8.508000000000000E-003 0.599944000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.178700000000000 2.384000000000000E-003 0.387462000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.95200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.2010000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.760000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 26.6300000000000 1.467000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.94800000000000 9.176400000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.74200000000000 0.298683000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.555000000000000 0.498487000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.172500000000000 0.337023000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.8710000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 44.8490000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.910000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 1.65400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.469000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 14.2000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.09300000000000 1.00000000000000 0.000000000000000E+000 + 0.364000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 7250 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48316 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30269 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166827. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.22/ 0.23 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 0.26 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.30 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.816157911371199 0.5978506365D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.887161905947742 0.5769339004D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.853739260040022 0.1323287510D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.883952024487343 0.2603031110D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.884736917063456 0.4378341207D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.884764307667304 0.1042304485D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.884765263570358 0.1354788626D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.884765419877688 0.3753123245D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.884765420114817 0.3422458760D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.884765420116146 0.1705398168D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.884765420116352 0.1649935020D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.884765420116302 0.1611173572D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.884765420116118 0.1226466928D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.884765420116111 0.3172437833D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3213365067 -444.1261452848 Ag Ag (1) + 2 2 -1.6132044265 -43.8975241530 Ag Ag (1) + 3 16 -1.1094259022 -30.1890135788 u B2u (2) + 4 26 -1.1094259022 -30.1890135788 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 40 -0.4672672664 -12.7149887369 Au B1u (5) + 6 3 -0.1254619465 -3.4139931286 Ag Ag (1) + 7 27 -0.0792560699 -2.1566673052 u B3u (3) + 8 17 -0.0792560699 -2.1566673052 u B2u (2) + 9 41 -0.0702352458 -1.9111982013 Au B1u (5) + 10 4 0.1559975695 4.2449096737 Ag Ag (1) + 11 50 0.1565150128 4.2589900212 g B3g (6) + 12 54 0.1565150128 4.2589900212 g B2g (7) + 13 5 0.1582560172 4.3063651594 g Ag (1) + 14 36 0.1582560172 4.3063651594 g B1g (4) + 15 18 0.3641392061 9.9087315478 u B2u (2) + 16 28 0.3641392061 9.9087315478 u B3u (3) + 17 42 0.4079338011 11.1004430630 Au B1u (5) + 18 6 0.4548102681 12.3760165809 Ag Ag (1) + 19 7 1.0675303973 29.0489789320 g Ag (1) + 20 37 1.0675303973 29.0489789320 g B1g (4) + 21 55 1.0818246771 29.4379460595 g B2g (7) + 22 51 1.0818246771 29.4379460595 g B3g (6) + 23 8 1.0868475675 29.5746258579 Ag Ag (1) + 24 43 1.0969039455 29.8482738140 Au B1u (5) + 25 19 1.0988615277 29.9015423328 u B2u (2) + 26 29 1.0988615277 29.9015423328 u B3u (3) + 27 58 1.1047892999 30.0628452156 u Au (8) + 28 44 1.1047892999 30.0628452156 u B1u (5) + 29 20 1.1148001786 30.3352550752 u B2u (2) + 30 30 1.1148001786 30.3352550752 u B3u (3) + 31 21 2.6336773840 71.6660050482 u B2u (2) + 32 31 2.6336773840 71.6660050482 u B3u (3) + 33 45 2.6810080836 72.9539388605 Au B1u (5) + 34 9 3.3261941953 90.5103455105 Ag Ag (1) + 35 46 4.3058137238 117.1671480878 Au B1u (5) + 36 22 4.3090297100 117.2546595214 u B2u (2) + 37 32 4.3090297100 117.2546595214 u B3u (3) + 38 59 4.3187081040 117.5180220096 u Au (8) + 39 47 4.3187081040 117.5180220096 u B1u (5) + 40 23 4.3349281799 117.9593927158 u B2u (2) + 41 33 4.3349281799 117.9593927158 u B3u (3) + 42 10 4.4237273811 120.3757418243 g Ag (1) + 43 38 4.4237273811 120.3757418243 g B1g (4) + 44 52 4.4328984043 120.6252980535 g B3g (6) + 45 56 4.4328984043 120.6252980535 g B2g (7) + 46 11 4.4361522077 120.7138385458 Ag Ag (1) + 47 48 19.9304586676 542.3353521425 Au B1u (5) + 48 24 19.9355252729 542.4732214810 u B2u (2) + 49 34 19.9355252729 542.4732214810 u B3u (3) + 50 12 20.7934508235 565.8185625676 Ag Ag (1) + 51 13 38.4186617066 1045.4249334141 Ag Ag (1) + 52 53 38.4234375567 1045.5548909012 g B3g (6) + 53 57 38.4234375567 1045.5548909012 g B2g (7) + 54 14 38.4378213831 1045.9462947172 g Ag (1) + 55 39 38.4378213831 1045.9462947172 g B1g (4) + 56 49 108.1463485837 2942.8117546204 Au B1u (5) + 57 35 108.1637979622 2943.2865763497 u B3u (3) + 58 25 108.1637979622 2943.2865763497 u B2u (2) + 59 15 113.9399507717 3100.4636850265 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2492335236 -442.1641233666 Ag Ag (1) + 2 2 -1.3125075083 -35.7151450230 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 40 -0.3983212932 -10.8388734259 Au B1u (5) + 4 16 -0.3317144292 -9.0264085129 u B2u (2) + 5 26 -0.3317144292 -9.0264085129 u B3u (3) + 6 3 -0.1149909955 -3.1290640665 Ag Ag (1) + 7 41 -0.0646316599 -1.7587168776 Au B1u (5) + 8 27 -0.0532483190 -1.4489604230 u B3u (3) + 9 17 -0.0532483190 -1.4489604230 u B2u (2) + 10 4 0.1659814275 4.5165842605 Ag Ag (1) + 11 50 0.1702324888 4.6322615204 g B3g (6) + 12 54 0.1702324888 4.6322615204 g B2g (7) + 13 5 0.1824377857 4.9643845338 g Ag (1) + 14 36 0.1824377857 4.9643845338 g B1g (4) + 15 42 0.4300866453 11.7032525994 Au B1u (5) + 16 18 0.4691515908 12.7662638103 u B2u (2) + 17 28 0.4691515908 12.7662638103 u B3u (3) + 18 6 0.4979192162 13.5490706950 Ag Ag (1) + 19 43 1.1099209447 30.2024843692 Au B1u (5) + 20 19 1.1133502973 30.2958017997 u B2u (2) + 21 29 1.1133502973 30.2958017997 u B3u (3) + 22 58 1.1237048242 30.5775628002 u Au (8) + 23 44 1.1237048242 30.5775628002 u B1u (5) + 24 7 1.1395891433 31.0097970974 Ag Ag (1) + 25 30 1.1412607410 31.0552835816 u B3u (3) + 26 20 1.1412607410 31.0552835816 u B2u (2) + 27 51 1.1528138940 31.3696608581 g B3g (6) + 28 55 1.1528138940 31.3696608581 g B2g (7) + 29 8 1.1916418638 32.4262236302 g Ag (1) + 30 37 1.1916418638 32.4262236302 g B1g (4) + 31 45 2.7180456061 73.9617810861 Au B1u (5) + 32 31 2.7884846403 75.8785246519 u B3u (3) + 33 21 2.7884846403 75.8785246519 u B2u (2) + 34 9 3.4070740568 92.7111984323 Ag Ag (1) + 35 46 4.3531786624 118.4560135910 Au B1u (5) + 36 22 4.3617325515 118.6887767474 u B2u (2) + 37 32 4.3617325515 118.6887767474 u B3u (3) + 38 59 4.3875816585 119.3921667095 u Au (8) + 39 47 4.3875816585 119.3921667095 u B1u (5) + 40 33 4.4314046289 120.5846503577 u B3u (3) + 41 23 4.4314046289 120.5846503577 u B2u (2) + 42 10 4.5146876720 122.8508971728 Ag Ag (1) + 43 52 4.5351745263 123.4083728220 g B3g (6) + 44 56 4.5351745263 123.4083728220 g B2g (7) + 45 11 4.5995316610 125.1596194886 g Ag (1) + 46 38 4.5995316610 125.1596194886 g B1g (4) + 47 48 19.9517732446 542.9153512676 Au B1u (5) + 48 24 20.0102136995 544.5055968929 u B2u (2) + 49 34 20.0102136995 544.5055968929 u B3u (3) + 50 12 20.8414736697 567.1253306460 Ag Ag (1) + 51 13 38.4486018105 1046.2396450603 Ag Ag (1) + 52 53 38.4626350204 1046.6215081151 g B3g (6) + 53 57 38.4626350204 1046.6215081151 g B2g (7) + 54 14 38.5049800691 1047.7737754701 g Ag (1) + 55 39 38.5049800691 1047.7737754701 g B1g (4) + 56 49 108.1522603327 2942.9726214900 Au B1u (5) + 57 25 108.1802443285 2943.7341047298 u B2u (2) + 58 35 108.1802443285 2943.7341047298 u B3u (3) + 59 15 113.9523767618 3100.8018134069 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.42/ 0.41 seconds. +--executable xvscf finished with status 0 in 0.44 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7250 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30269 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48316 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3213365 1 31 2.6336774 3 + 2 -1.6132044 1 32 4.3090297 3 + 3 -1.1094259 2 33 4.3349282 3 + 4 -1.1094259 3 34 19.9355253 3 + 5 -0.1254619 1 35 108.1637980 3 + 6 0.1559976 1 36 0.1582560 4 + 7 0.1582560 1 37 1.0675304 4 + 8 0.4548103 1 38 4.4237274 4 + 9 1.0675304 1 39 38.4378214 4 + 10 1.0868476 1 40 -0.4672673 5 + 11 3.3261942 1 41 -0.0702352 5 + 12 4.4237274 1 42 0.4079338 5 + 13 4.4361522 1 43 1.0969039 5 + 14 20.7934508 1 44 1.1047893 5 + 15 38.4186617 1 45 2.6810081 5 + 16 38.4378214 1 46 4.3058137 5 + 17 113.9399508 1 47 4.3187081 5 + 18 -0.0792561 2 48 19.9304587 5 + 19 0.3641392 2 49 108.1463486 5 + 20 1.0988615 2 50 0.1565150 6 + 21 1.1148002 2 51 1.0818247 6 + 22 2.6336774 2 52 4.4328984 6 + 23 4.3090297 2 53 38.4234376 6 + 24 4.3349282 2 54 0.1565150 7 + 25 19.9355253 2 55 1.0818247 7 + 26 108.1637980 2 56 4.4328984 7 + 27 -0.0792561 3 57 38.4234376 7 + 28 0.3641392 3 58 1.1047893 8 + 29 1.0988615 3 59 4.3187081 8 + 30 1.1148002 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2492335 1 31 2.7884846 3 + 2 -1.3125075 1 32 4.3617326 3 + 3 -0.1149910 1 33 4.4314046 3 + 4 0.1659814 1 34 20.0102137 3 + 5 0.1824378 1 35 108.1802443 3 + 6 0.4979192 1 36 0.1824378 4 + 7 1.1395891 1 37 1.1916419 4 + 8 1.1916419 1 38 4.5995317 4 + 9 3.4070741 1 39 38.5049801 4 + 10 4.5146877 1 40 -0.3983213 5 + 11 4.5995317 1 41 -0.0646317 5 + 12 20.8414737 1 42 0.4300866 5 + 13 38.4486018 1 43 1.1099209 5 + 14 38.5049801 1 44 1.1237048 5 + 15 113.9523768 1 45 2.7180456 5 + 16 -0.3317144 2 46 4.3531787 5 + 17 -0.0532483 2 47 4.3875817 5 + 18 0.4691516 2 48 19.9517732 5 + 19 1.1133503 2 49 108.1522603 5 + 20 1.1412607 2 50 0.1702325 6 + 21 2.7884846 2 51 1.1528139 6 + 22 4.3617326 2 52 4.5351745 6 + 23 4.4314046 2 53 38.4626350 6 + 24 20.0102137 2 54 0.1702325 7 + 25 108.1802443 2 55 1.1528139 7 + 26 -0.3317144 3 56 4.5351745 7 + 27 -0.0532483 3 57 38.4626350 7 + 28 0.4691516 3 58 1.1237048 8 + 29 1.1133503 3 59 4.3875817 8 + 30 1.1412607 3 +------------------------------------------------------------------------ + -16.3213365067213 -1.61320442653597 -1.10942590220447 + -1.10942590220447 -0.125461946512008 0.155997569522679 + 0.158256017199560 0.454810268148915 1.06753039729725 + 1.08684756754615 3.32619419527720 4.42372738110447 + 4.43615220774782 20.7934508235109 38.4186617066335 + 38.4378213831357 113.939950771724 -7.925606991341536E-002 + 0.364139206088127 1.09886152766435 1.11480017863538 + 2.63367738401089 4.30902971002245 4.33492817993861 + 19.9355252728916 108.163797962205 -7.925606991341552E-002 + 0.364139206088131 1.09886152766435 1.11480017863539 + 2.63367738401092 4.30902971002246 4.33492817993862 + 19.9355252728918 108.163797962205 0.158256017199562 + 1.06753039729725 4.42372738110451 38.4378213831358 + -0.467267266421665 -7.023524578529641E-002 0.407933801080167 + 1.09690394550234 1.10478929989121 2.68100808357037 + 4.30581372381943 4.31870810396274 19.9304586676210 + 108.146348583676 0.156515012801655 1.08182467707542 + 4.43289840433038 38.4234375566965 0.156515012801656 + 1.08182467707542 4.43289840433038 38.4234375566965 + 1.10478929989120 4.31870810396274 + -16.2492335235917 -1.31250750827178 -0.114990995515024 + 0.165981427481548 0.182437785718645 0.497919216229196 + 1.13958914332098 1.19164186375593 3.40707405681785 + 4.51468767195482 4.59953166102371 20.8414736696566 + 38.4486018105323 38.5049800691162 113.952376761810 + -0.331714429221654 -5.324831897226030E-002 0.469151590811846 + 1.11335029734975 1.14126074095841 2.78848464028921 + 4.36173255150941 4.43140462890458 20.0102136994949 + 108.180244328549 -0.331714429221652 -5.324831897226157E-002 + 0.469151590811851 1.11335029734975 1.14126074095841 + 2.78848464028918 4.36173255150942 4.43140462890458 + 20.0102136994951 108.180244328549 0.182437785718647 + 1.19164186375594 4.59953166102375 38.5049800691163 + -0.398321293208775 -6.463165991026348E-002 0.430086645258907 + 1.10992094467277 1.12370482421799 2.71804560609391 + 4.35317866239146 4.38758165854437 19.9517732445603 + 108.152260332711 0.170232488820074 1.15281389398468 + 4.53517452633471 38.4626350204255 0.170232488820075 + 1.15281389398468 4.53517452633472 38.4626350204255 + 1.12370482421799 4.38758165854437 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.46/ 10.90 seconds. +--executable xvtran finished with status 0 in 10.93 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 154180 + PPPH 44876 + PPHH 3505 + PHPH 2318 + PHHH 386 + HHHH 22 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 177547 + PPPH 25690 + PPHH 1099 + PHPH 867 + PHHH 78 + HHHH 6 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 329253 + PPPH1H 48240 + PPPH2H 23954 + PPHH 3680 + PHPH1P 807 + PHPH2P 2505 + PHHH1P 132 + PHHH2P 218 + HHHH 15 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.884765420116 a.u. + E2(AA) = -0.016995168339 a.u. + E2(BB) = -0.000956892881 a.u. + E2(AB) = -0.106172420627 a.u. + E2(SINGLE) = -0.004209247312 a.u. + E2(TOT) = -0.124124481847 a.u. + Total MP2 energy = -54.013099149275 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 37 9]-0.01599 [ 4 3 28 19]-0.01441 [ 4 2 55 40]-0.01254 +[ 3 2 51 40]-0.01254 [ 4 3 31 22]-0.01009 [ 4 3 28 22]-0.00931 +[ 4 3 31 19]-0.00931 [ 4 3 36 9]-0.00880 [ 4 3 37 7]-0.00880 +[ 3 2 19 8]-0.00877 [ 4 2 28 8]-0.00877 [ 4 3 38 12]-0.00805 +[ 4 3 55 51]-0.00791 [ 4 3 37 12]-0.00774 [ 4 3 38 9]-0.00774 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1187 symmetry allowed elements): 0.0530541064. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 45 40] 0.00160 [ 2 1 48 40]-0.00158 [ 2 1 21 16] 0.00154 +[ 2 1 31 26] 0.00154 [ 2 1 24 16]-0.00151 [ 2 1 34 26]-0.00151 +[ 2 1 34 31]-0.00132 [ 2 1 24 21]-0.00132 [ 2 1 48 45]-0.00132 +[ 2 1 24 18]-0.00112 [ 2 1 34 28]-0.00112 [ 2 1 48 42]-0.00107 +[ 2 1 31 28] 0.00085 [ 2 1 21 18] 0.00085 [ 2 1 45 42] 0.00079 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0053754746. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 40 40]-0.06311 [ 4 2 55 40]-0.02425 [ 3 2 51 40]-0.02425 +[ 4 2 37 16]-0.02335 [ 3 2 9 16]-0.02335 [ 4 2 9 26] 0.02335 +[ 3 2 37 26]-0.02335 [ 2 2 40 42]-0.01761 [ 3 2 19 6]-0.01540 +[ 4 2 28 6]-0.01540 [ 2 2 40 41]-0.01506 [ 2 2 42 40]-0.01504 +[ 4 2 54 40]-0.01378 [ 3 2 50 40]-0.01378 [ 4 2 36 16]-0.01360 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3680 symmetry allowed elements): 0.1312271666. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 1.02/ 53.61 seconds. +--executable xintprc finished with status 0 in 53.66 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.128390312859 a.u. + transposing abij + The total correlation energy is -0.144739008913 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27470979E-01. + Largest element of DIIS residual : -0.27470979E-01. + transposing abij + The total correlation energy is -0.149175472053 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14402545E-01. + Largest element of DIIS residual : -0.60414106E-02. + transposing abij + The total correlation energy is -0.151954405182 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.34281880E-02. + Largest element of DIIS residual : -0.51724756E-03. + transposing abij + The total correlation energy is -0.152461987543 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.41270642E-03. + Largest element of DIIS residual : -0.11404798E-03. + transposing abij + The total correlation energy is -0.152518510212 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.25970571E-04. + Largest element of DIIS residual : -0.11820530E-04. + transposing abij + The total correlation energy is -0.152518267754 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.13783603E-04. + Largest element of DIIS residual : 0.52799025E-05. + transposing abij + The total correlation energy is -0.152522087769 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.19790848E-05. + Largest element of DIIS residual : 0.15892434E-05. + transposing abij + The total correlation energy is -0.152522589586 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.13270136E-05. + Largest element of DIIS residual : 0.89298031E-06. + transposing abij + The total correlation energy is -0.152522916229 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.52455315E-06. + Largest element of DIIS residual : 0.22693483E-06. + transposing abij + The total correlation energy is -0.152522897816 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.39682515E-06. + Largest element of DIIS residual : 0.17585734E-06. + transposing abij + The total correlation energy is -0.152522961004 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.97412801E-07. + Largest element of DIIS residual : 0.37870856E-07. + transposing abij + The total correlation energy is -0.152522971999 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.38853686E-07. + Largest element of DIIS residual : -0.12027558E-07. + transposing abij + The total correlation energy is -0.152522976715 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.82531219E-08. + Largest element of DIIS residual : -0.34598819E-08. + transposing abij + The total correlation energy is -0.152522977011 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.15141172E-07. + Largest element of DIIS residual : 0.35042675E-08. + transposing abij + The total correlation energy is -0.152522978874 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.60319850E-08. + Largest element of DIIS residual : 0.26273554E-08. + transposing abij + The total correlation energy is -0.152522980071 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.11522447E-07. + Largest element of DIIS residual : -0.82854009E-09. + transposing abij + The total correlation energy is -0.152522979034 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.24316993E-07. + Largest element of DIIS residual : -0.33774759E-09. + transposing abij + The total correlation energy is -0.152522979673 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.12602101E-07. + Largest element of DIIS residual : -0.28969074E-09. + transposing abij + The total correlation energy is -0.152522979987 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.55058287E-08. + Largest element of DIIS residual : 0.10814610E-09. + transposing abij + The total correlation energy is -0.152522980191 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.13618279E-08. + Largest element of DIIS residual : 0.54226370E-10. + transposing abij + The total correlation energy is -0.152522980229 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.83061040E-09. + Largest element of DIIS residual : 0.28361887E-10. + transposing abij + The total correlation energy is -0.152522980277 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.54715693E-09. + Largest element of DIIS residual : 0.55058344E-11. + transposing abij + The total correlation energy is -0.152522980260 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.38850180E-09. + Largest element of DIIS residual : 0.42032303E-11. + transposing abij + The total correlation energy is -0.152522980271 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.65798386E-10. + Largest element of DIIS residual : 0.21033122E-11. + Amplitude equations converged in 24iterations. + The total correlation energy is -0.152522980275 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01849 [ 2 5 ]-0.01470 [ 2 10 ]-0.01303 +[ 2 6 ] 0.00705 [ 2 13 ]-0.00640 [ 2 11 ]-0.00522 +[ 3 22 ] 0.00187 [ 4 31 ] 0.00187 [ 1 11 ]-0.00146 +[ 3 19 ] 0.00133 [ 4 28 ] 0.00133 [ 1 8 ] 0.00108 +[ 1 13 ]-0.00088 [ 1 5 ]-0.00053 [ 1 14 ] 0.00051 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 44 symmetry allowed elements): 0.0293487556. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 28 19]-0.01837 [ 4 3 37 9]-0.01714 [ 4 2 55 40]-0.01269 +[ 3 2 51 40]-0.01269 [ 4 3 31 22]-0.01162 [ 4 3 28 22]-0.01156 +[ 4 3 31 19]-0.01156 [ 3 2 19 8]-0.01094 [ 4 2 28 8]-0.01094 +[ 4 3 36 9]-0.00941 [ 4 3 37 7]-0.00941 [ 4 3 28 18]-0.00925 +[ 4 3 27 19]-0.00925 [ 4 3 55 51]-0.00861 [ 4 3 38 12]-0.00828 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1187 symmetry allowed elements): 0.0599168733. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02768 [ 2 4 ]-0.01726 [ 2 6 ]-0.01211 +[ 2 10 ] 0.01174 [ 2 3 ] 0.01173 [ 1 10 ] 0.00094 +[ 1 9 ] 0.00077 [ 1 6 ]-0.00057 [ 1 7 ] 0.00053 +[ 2 12 ] 0.00053 [ 2 9 ] 0.00045 [ 1 12 ]-0.00035 +[ 1 13 ]-0.00029 [ 1 3 ] 0.00027 [ 1 4 ]-0.00017 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 26 symmetry allowed elements): 0.0385902583. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 24 16]-0.00145 [ 2 1 34 26]-0.00145 [ 2 1 31 26] 0.00145 +[ 2 1 21 16] 0.00145 [ 2 1 48 40]-0.00143 [ 2 1 48 45]-0.00137 +[ 2 1 34 31]-0.00133 [ 2 1 24 21]-0.00133 [ 2 1 45 40] 0.00127 +[ 2 1 24 18]-0.00110 [ 2 1 34 28]-0.00110 [ 2 1 48 42]-0.00105 +[ 2 1 31 28] 0.00081 [ 2 1 21 18] 0.00081 [ 2 1 45 42] 0.00073 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0051211003. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 40 40]-0.12216 [ 4 2 55 40]-0.03260 [ 3 2 51 40]-0.03260 +[ 2 2 40 42]-0.03188 [ 4 2 37 16]-0.03095 [ 4 2 9 26] 0.03095 +[ 3 2 37 26]-0.03095 [ 3 2 9 16]-0.03095 [ 2 2 42 40]-0.02846 +[ 2 2 40 41]-0.02794 [ 2 2 41 40]-0.02277 [ 4 2 40 55]-0.02141 +[ 3 2 40 51]-0.02141 [ 4 2 54 40]-0.02028 [ 3 2 50 40]-0.02028 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3680 symmetry allowed elements): 0.1966268753. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.128390312859 -54.013155732975 DIIS + 1 -0.144739008913 -54.029504429029 DIIS + 2 -0.149175472053 -54.033940892169 DIIS + 3 -0.151954405182 -54.036719825298 DIIS + 4 -0.152461987543 -54.037227407659 DIIS + 5 -0.152518510212 -54.037283930328 DIIS + 6 -0.152518267754 -54.037283687870 DIIS + 7 -0.152522087769 -54.037287507885 DIIS + 8 -0.152522589586 -54.037288009702 DIIS + 9 -0.152522916229 -54.037288336345 DIIS + 10 -0.152522897816 -54.037288317932 DIIS + 11 -0.152522961004 -54.037288381120 DIIS + 12 -0.152522971999 -54.037288392116 DIIS + 13 -0.152522976715 -54.037288396831 DIIS + 14 -0.152522977011 -54.037288397127 DIIS + 15 -0.152522978874 -54.037288398990 DIIS + 16 -0.152522980071 -54.037288400187 DIIS + 17 -0.152522979034 -54.037288399150 DIIS + 18 -0.152522979673 -54.037288399789 DIIS + 19 -0.152522979987 -54.037288400104 DIIS + 20 -0.152522980191 -54.037288400308 DIIS + 21 -0.152522980229 -54.037288400345 DIIS + 22 -0.152522980277 -54.037288400393 DIIS + 23 -0.152522980260 -54.037288400376 DIIS + 24 -0.152522980275 -54.037288400391 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.88476542011611 a.u. + The correlation energy is -0.15252298027505 a.u. + The total energy is -54.03728840039116 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 91.43/ 24.36 seconds. +--executable xvcc finished with status 0 in 24.39 seconds (walltime). + The final electronic energy is -54.037288400391162 a.u. + This computation required 103.35 seconds (walltime). diff --git a/N+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt b/N+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..7e4ed65 --- /dev/null +++ b/N+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,1103 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra108 + Sat 16 Mar 2024 07:47:56 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=30 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 14.45 seconds. +--executable xjoda finished with status 0 in 14.48 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 4 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 11420.0000000000 5.230000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1712.00000000000 4.045000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 389.300000000000 2.077500000000000E-002 -4.624000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 110.000000000000 8.072699999999999E-002 -1.852800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 35.5700000000000 0.233074000000000 -5.733900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.5400000000000 0.433501000000000 -0.132076000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.64400000000000 0.347472000000000 -0.172510000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.29300000000000 4.126200000000000E-002 0.151814000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.511800000000000 -8.508000000000000E-003 0.599944000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.178700000000000 2.384000000000000E-003 0.387462000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.95200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.2010000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.760000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 26.6300000000000 1.467000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.94800000000000 9.176400000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.74200000000000 0.298683000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.555000000000000 0.498487000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.172500000000000 0.337023000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.8710000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 44.8490000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.910000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 1.65400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.469000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 14.2000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.09300000000000 1.00000000000000 0.000000000000000E+000 + 0.364000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 7250 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48316 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30269 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166827. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.20/ 0.20 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.25 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.28 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 28610 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.816157911371199 0.5978506365D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.887161905947742 0.5769339004D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.853739260040022 0.1323287510D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.883952024487343 0.2603031110D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.884736917063456 0.4378341207D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.884764307667304 0.1042304485D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.884765263570358 0.1354788626D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.884765419877688 0.3753123245D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.884765420114817 0.3422458760D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.884765420116146 0.1705398168D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.884765420116352 0.1649935020D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.884765420116302 0.1611173572D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.884765420116118 0.1226466928D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.884765420116111 0.3172437833D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3213365067 -444.1261452848 Ag Ag (1) + 2 2 -1.6132044265 -43.8975241530 Ag Ag (1) + 3 16 -1.1094259022 -30.1890135788 u B2u (2) + 4 26 -1.1094259022 -30.1890135788 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 40 -0.4672672664 -12.7149887369 Au B1u (5) + 6 3 -0.1254619465 -3.4139931286 Ag Ag (1) + 7 27 -0.0792560699 -2.1566673052 u B3u (3) + 8 17 -0.0792560699 -2.1566673052 u B2u (2) + 9 41 -0.0702352458 -1.9111982013 Au B1u (5) + 10 4 0.1559975695 4.2449096737 Ag Ag (1) + 11 50 0.1565150128 4.2589900212 g B3g (6) + 12 54 0.1565150128 4.2589900212 g B2g (7) + 13 5 0.1582560172 4.3063651594 g Ag (1) + 14 36 0.1582560172 4.3063651594 g B1g (4) + 15 18 0.3641392061 9.9087315478 u B2u (2) + 16 28 0.3641392061 9.9087315478 u B3u (3) + 17 42 0.4079338011 11.1004430630 Au B1u (5) + 18 6 0.4548102681 12.3760165809 Ag Ag (1) + 19 7 1.0675303973 29.0489789320 g Ag (1) + 20 37 1.0675303973 29.0489789320 g B1g (4) + 21 55 1.0818246771 29.4379460595 g B2g (7) + 22 51 1.0818246771 29.4379460595 g B3g (6) + 23 8 1.0868475675 29.5746258579 Ag Ag (1) + 24 43 1.0969039455 29.8482738140 Au B1u (5) + 25 19 1.0988615277 29.9015423328 u B2u (2) + 26 29 1.0988615277 29.9015423328 u B3u (3) + 27 58 1.1047892999 30.0628452156 u Au (8) + 28 44 1.1047892999 30.0628452156 u B1u (5) + 29 20 1.1148001786 30.3352550752 u B2u (2) + 30 30 1.1148001786 30.3352550752 u B3u (3) + 31 21 2.6336773840 71.6660050482 u B2u (2) + 32 31 2.6336773840 71.6660050482 u B3u (3) + 33 45 2.6810080836 72.9539388605 Au B1u (5) + 34 9 3.3261941953 90.5103455105 Ag Ag (1) + 35 46 4.3058137238 117.1671480878 Au B1u (5) + 36 22 4.3090297100 117.2546595214 u B2u (2) + 37 32 4.3090297100 117.2546595214 u B3u (3) + 38 59 4.3187081040 117.5180220096 u Au (8) + 39 47 4.3187081040 117.5180220096 u B1u (5) + 40 23 4.3349281799 117.9593927158 u B2u (2) + 41 33 4.3349281799 117.9593927158 u B3u (3) + 42 10 4.4237273811 120.3757418243 g Ag (1) + 43 38 4.4237273811 120.3757418243 g B1g (4) + 44 52 4.4328984043 120.6252980535 g B3g (6) + 45 56 4.4328984043 120.6252980535 g B2g (7) + 46 11 4.4361522077 120.7138385458 Ag Ag (1) + 47 48 19.9304586676 542.3353521425 Au B1u (5) + 48 24 19.9355252729 542.4732214810 u B2u (2) + 49 34 19.9355252729 542.4732214810 u B3u (3) + 50 12 20.7934508235 565.8185625676 Ag Ag (1) + 51 13 38.4186617066 1045.4249334141 Ag Ag (1) + 52 53 38.4234375567 1045.5548909012 g B3g (6) + 53 57 38.4234375567 1045.5548909012 g B2g (7) + 54 14 38.4378213831 1045.9462947172 g Ag (1) + 55 39 38.4378213831 1045.9462947172 g B1g (4) + 56 49 108.1463485837 2942.8117546204 Au B1u (5) + 57 35 108.1637979622 2943.2865763497 u B3u (3) + 58 25 108.1637979622 2943.2865763497 u B2u (2) + 59 15 113.9399507717 3100.4636850265 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2492335236 -442.1641233666 Ag Ag (1) + 2 2 -1.3125075083 -35.7151450230 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 40 -0.3983212932 -10.8388734259 Au B1u (5) + 4 16 -0.3317144292 -9.0264085129 u B2u (2) + 5 26 -0.3317144292 -9.0264085129 u B3u (3) + 6 3 -0.1149909955 -3.1290640665 Ag Ag (1) + 7 41 -0.0646316599 -1.7587168776 Au B1u (5) + 8 27 -0.0532483190 -1.4489604230 u B3u (3) + 9 17 -0.0532483190 -1.4489604230 u B2u (2) + 10 4 0.1659814275 4.5165842605 Ag Ag (1) + 11 50 0.1702324888 4.6322615204 g B3g (6) + 12 54 0.1702324888 4.6322615204 g B2g (7) + 13 5 0.1824377857 4.9643845338 g Ag (1) + 14 36 0.1824377857 4.9643845338 g B1g (4) + 15 42 0.4300866453 11.7032525994 Au B1u (5) + 16 18 0.4691515908 12.7662638103 u B2u (2) + 17 28 0.4691515908 12.7662638103 u B3u (3) + 18 6 0.4979192162 13.5490706950 Ag Ag (1) + 19 43 1.1099209447 30.2024843692 Au B1u (5) + 20 19 1.1133502973 30.2958017997 u B2u (2) + 21 29 1.1133502973 30.2958017997 u B3u (3) + 22 58 1.1237048242 30.5775628002 u Au (8) + 23 44 1.1237048242 30.5775628002 u B1u (5) + 24 7 1.1395891433 31.0097970974 Ag Ag (1) + 25 30 1.1412607410 31.0552835816 u B3u (3) + 26 20 1.1412607410 31.0552835816 u B2u (2) + 27 51 1.1528138940 31.3696608581 g B3g (6) + 28 55 1.1528138940 31.3696608581 g B2g (7) + 29 8 1.1916418638 32.4262236302 g Ag (1) + 30 37 1.1916418638 32.4262236302 g B1g (4) + 31 45 2.7180456061 73.9617810861 Au B1u (5) + 32 31 2.7884846403 75.8785246519 u B3u (3) + 33 21 2.7884846403 75.8785246519 u B2u (2) + 34 9 3.4070740568 92.7111984323 Ag Ag (1) + 35 46 4.3531786624 118.4560135910 Au B1u (5) + 36 22 4.3617325515 118.6887767474 u B2u (2) + 37 32 4.3617325515 118.6887767474 u B3u (3) + 38 59 4.3875816585 119.3921667095 u Au (8) + 39 47 4.3875816585 119.3921667095 u B1u (5) + 40 33 4.4314046289 120.5846503577 u B3u (3) + 41 23 4.4314046289 120.5846503577 u B2u (2) + 42 10 4.5146876720 122.8508971728 Ag Ag (1) + 43 52 4.5351745263 123.4083728220 g B3g (6) + 44 56 4.5351745263 123.4083728220 g B2g (7) + 45 11 4.5995316610 125.1596194886 g Ag (1) + 46 38 4.5995316610 125.1596194886 g B1g (4) + 47 48 19.9517732446 542.9153512676 Au B1u (5) + 48 24 20.0102136995 544.5055968929 u B2u (2) + 49 34 20.0102136995 544.5055968929 u B3u (3) + 50 12 20.8414736697 567.1253306460 Ag Ag (1) + 51 13 38.4486018105 1046.2396450603 Ag Ag (1) + 52 53 38.4626350204 1046.6215081151 g B3g (6) + 53 57 38.4626350204 1046.6215081151 g B2g (7) + 54 14 38.5049800691 1047.7737754701 g Ag (1) + 55 39 38.5049800691 1047.7737754701 g B1g (4) + 56 49 108.1522603327 2942.9726214900 Au B1u (5) + 57 25 108.1802443285 2943.7341047298 u B2u (2) + 58 35 108.1802443285 2943.7341047298 u B3u (3) + 59 15 113.9523767618 3100.8018134069 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 0.35 seconds. +--executable xvscf finished with status 0 in 0.38 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 28610 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7250 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30269 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48316 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.3213365 1 31 2.6336774 3 + 2 -1.6132044 1 32 4.3090297 3 + 3 -1.1094259 2 33 4.3349282 3 + 4 -1.1094259 3 34 19.9355253 3 + 5 -0.1254619 1 35 108.1637980 3 + 6 0.1559976 1 36 0.1582560 4 + 7 0.1582560 1 37 1.0675304 4 + 8 0.4548103 1 38 4.4237274 4 + 9 1.0675304 1 39 38.4378214 4 + 10 1.0868476 1 40 -0.4672673 5 + 11 3.3261942 1 41 -0.0702352 5 + 12 4.4237274 1 42 0.4079338 5 + 13 4.4361522 1 43 1.0969039 5 + 14 20.7934508 1 44 1.1047893 5 + 15 38.4186617 1 45 2.6810081 5 + 16 38.4378214 1 46 4.3058137 5 + 17 113.9399508 1 47 4.3187081 5 + 18 -0.0792561 2 48 19.9304587 5 + 19 0.3641392 2 49 108.1463486 5 + 20 1.0988615 2 50 0.1565150 6 + 21 1.1148002 2 51 1.0818247 6 + 22 2.6336774 2 52 4.4328984 6 + 23 4.3090297 2 53 38.4234376 6 + 24 4.3349282 2 54 0.1565150 7 + 25 19.9355253 2 55 1.0818247 7 + 26 108.1637980 2 56 4.4328984 7 + 27 -0.0792561 3 57 38.4234376 7 + 28 0.3641392 3 58 1.1047893 8 + 29 1.0988615 3 59 4.3187081 8 + 30 1.1148002 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -16.2492335 1 31 2.7884846 3 + 2 -1.3125075 1 32 4.3617326 3 + 3 -0.1149910 1 33 4.4314046 3 + 4 0.1659814 1 34 20.0102137 3 + 5 0.1824378 1 35 108.1802443 3 + 6 0.4979192 1 36 0.1824378 4 + 7 1.1395891 1 37 1.1916419 4 + 8 1.1916419 1 38 4.5995317 4 + 9 3.4070741 1 39 38.5049801 4 + 10 4.5146877 1 40 -0.3983213 5 + 11 4.5995317 1 41 -0.0646317 5 + 12 20.8414737 1 42 0.4300866 5 + 13 38.4486018 1 43 1.1099209 5 + 14 38.5049801 1 44 1.1237048 5 + 15 113.9523768 1 45 2.7180456 5 + 16 -0.3317144 2 46 4.3531787 5 + 17 -0.0532483 2 47 4.3875817 5 + 18 0.4691516 2 48 19.9517732 5 + 19 1.1133503 2 49 108.1522603 5 + 20 1.1412607 2 50 0.1702325 6 + 21 2.7884846 2 51 1.1528139 6 + 22 4.3617326 2 52 4.5351745 6 + 23 4.4314046 2 53 38.4626350 6 + 24 20.0102137 2 54 0.1702325 7 + 25 108.1802443 2 55 1.1528139 7 + 26 -0.3317144 3 56 4.5351745 7 + 27 -0.0532483 3 57 38.4626350 7 + 28 0.4691516 3 58 1.1237048 8 + 29 1.1133503 3 59 4.3875817 8 + 30 1.1412607 3 +------------------------------------------------------------------------ + -16.3213365067213 -1.61320442653597 -1.10942590220447 + -1.10942590220447 -0.125461946512008 0.155997569522679 + 0.158256017199560 0.454810268148915 1.06753039729725 + 1.08684756754615 3.32619419527720 4.42372738110447 + 4.43615220774782 20.7934508235109 38.4186617066335 + 38.4378213831357 113.939950771724 -7.925606991341536E-002 + 0.364139206088127 1.09886152766435 1.11480017863538 + 2.63367738401089 4.30902971002245 4.33492817993861 + 19.9355252728916 108.163797962205 -7.925606991341552E-002 + 0.364139206088131 1.09886152766435 1.11480017863539 + 2.63367738401092 4.30902971002246 4.33492817993862 + 19.9355252728918 108.163797962205 0.158256017199562 + 1.06753039729725 4.42372738110451 38.4378213831358 + -0.467267266421665 -7.023524578529641E-002 0.407933801080167 + 1.09690394550234 1.10478929989121 2.68100808357037 + 4.30581372381943 4.31870810396274 19.9304586676210 + 108.146348583676 0.156515012801655 1.08182467707542 + 4.43289840433038 38.4234375566965 0.156515012801656 + 1.08182467707542 4.43289840433038 38.4234375566965 + 1.10478929989120 4.31870810396274 + -16.2492335235917 -1.31250750827178 -0.114990995515024 + 0.165981427481548 0.182437785718645 0.497919216229196 + 1.13958914332098 1.19164186375593 3.40707405681785 + 4.51468767195482 4.59953166102371 20.8414736696566 + 38.4486018105323 38.5049800691162 113.952376761810 + -0.331714429221654 -5.324831897226030E-002 0.469151590811846 + 1.11335029734975 1.14126074095841 2.78848464028921 + 4.36173255150941 4.43140462890458 20.0102136994949 + 108.180244328549 -0.331714429221652 -5.324831897226157E-002 + 0.469151590811851 1.11335029734975 1.14126074095841 + 2.78848464028918 4.36173255150942 4.43140462890458 + 20.0102136994951 108.180244328549 0.182437785718647 + 1.19164186375594 4.59953166102375 38.5049800691163 + -0.398321293208775 -6.463165991026348E-002 0.430086645258907 + 1.10992094467277 1.12370482421799 2.71804560609391 + 4.35317866239146 4.38758165854437 19.9517732445603 + 108.152260332711 0.170232488820074 1.15281389398468 + 4.53517452633471 38.4626350204255 0.170232488820075 + 1.15281389398468 4.53517452633472 38.4626350204255 + 1.12370482421799 4.38758165854437 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.29/ 37.23 seconds. +--executable xvtran finished with status 0 in 37.26 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 28610 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 154180 + PPPH 44876 + PPHH 3505 + PHPH 2318 + PHHH 386 + HHHH 22 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 177547 + PPPH 25690 + PPHH 1099 + PHPH 867 + PHHH 78 + HHHH 6 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 329253 + PPPH1H 48240 + PPPH2H 23954 + PPHH 3680 + PHPH1P 807 + PHPH2P 2505 + PHHH1P 132 + PHHH2P 218 + HHHH 15 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.884765420116 a.u. + E2(AA) = -0.016995168339 a.u. + E2(BB) = -0.000956892881 a.u. + E2(AB) = -0.106172420627 a.u. + E2(SINGLE) = -0.004209247312 a.u. + E2(TOT) = -0.124124481847 a.u. + Total MP2 energy = -54.013099149275 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 37 9]-0.01599 [ 4 3 28 19]-0.01441 [ 4 2 55 40]-0.01254 +[ 3 2 51 40]-0.01254 [ 4 3 31 22]-0.01009 [ 4 3 28 22]-0.00931 +[ 4 3 31 19]-0.00931 [ 4 3 36 9]-0.00880 [ 4 3 37 7]-0.00880 +[ 3 2 19 8]-0.00877 [ 4 2 28 8]-0.00877 [ 4 3 38 12]-0.00805 +[ 4 3 55 51]-0.00791 [ 4 3 37 12]-0.00774 [ 4 3 38 9]-0.00774 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1187 symmetry allowed elements): 0.0530541064. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 45 40] 0.00160 [ 2 1 48 40]-0.00158 [ 2 1 21 16] 0.00154 +[ 2 1 31 26] 0.00154 [ 2 1 24 16]-0.00151 [ 2 1 34 26]-0.00151 +[ 2 1 34 31]-0.00132 [ 2 1 24 21]-0.00132 [ 2 1 48 45]-0.00132 +[ 2 1 24 18]-0.00112 [ 2 1 34 28]-0.00112 [ 2 1 48 42]-0.00107 +[ 2 1 31 28] 0.00085 [ 2 1 21 18] 0.00085 [ 2 1 45 42] 0.00079 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0053754746. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 40 40]-0.06311 [ 4 2 55 40]-0.02425 [ 3 2 51 40]-0.02425 +[ 4 2 37 16]-0.02335 [ 3 2 9 16]-0.02335 [ 4 2 9 26] 0.02335 +[ 3 2 37 26]-0.02335 [ 2 2 40 42]-0.01761 [ 3 2 19 6]-0.01540 +[ 4 2 28 6]-0.01540 [ 2 2 40 41]-0.01506 [ 2 2 42 40]-0.01504 +[ 4 2 54 40]-0.01378 [ 3 2 50 40]-0.01378 [ 4 2 36 16]-0.01360 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3680 symmetry allowed elements): 0.1312271666. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.46/ 92.71 seconds. +--executable xintprc finished with status 0 in 92.74 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 28610 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.128390312859 a.u. + The total correlation energy is -0.143569871598 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.25918122E-01. + Largest element of DIIS residual : -0.25918122E-01. + The total correlation energy is -0.147415353733 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13066266E-01. + Largest element of DIIS residual : -0.53643803E-02. + The total correlation energy is -0.149698987846 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.30567804E-02. + Largest element of DIIS residual : -0.46459629E-03. + The total correlation energy is -0.150102613583 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.27335764E-03. + Largest element of DIIS residual : -0.95202095E-04. + The total correlation energy is -0.150115677218 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.20620803E-04. + Largest element of DIIS residual : 0.14852110E-04. + The total correlation energy is -0.150113920430 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.67152161E-05. + Largest element of DIIS residual : 0.51845263E-05. + The total correlation energy is -0.150114594459 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17613425E-05. + Largest element of DIIS residual : -0.13042091E-05. + The total correlation energy is -0.150114593729 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.59794486E-06. + Largest element of DIIS residual : -0.24144176E-06. + The total correlation energy is -0.150114577016 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.15585890E-06. + Largest element of DIIS residual : -0.56558971E-07. + The total correlation energy is -0.150114566133 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.22249245E-07. + Largest element of DIIS residual : 0.13701106E-07. + The total correlation energy is -0.150114565736 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.76637411E-08. + Largest element of DIIS residual : 0.66513107E-08. + The total correlation energy is -0.150114565665 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.35604354E-08. + Largest element of DIIS residual : 0.23298027E-08. + The total correlation energy is -0.150114565413 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.12888305E-08. + Largest element of DIIS residual : 0.58512328E-09. + The total correlation energy is -0.150114565257 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.30879302E-09. + Largest element of DIIS residual : 0.98075937E-10. + The total correlation energy is -0.150114565214 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.52011770E-10. + Largest element of DIIS residual : 0.35160875E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.150114565205 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01831 [ 2 5 ]-0.01450 [ 2 10 ]-0.01291 +[ 2 6 ] 0.00691 [ 2 13 ]-0.00643 [ 2 11 ]-0.00522 +[ 3 22 ] 0.00204 [ 4 31 ] 0.00204 [ 3 19 ] 0.00169 +[ 4 28 ] 0.00169 [ 1 11 ]-0.00147 [ 1 8 ] 0.00108 +[ 1 13 ]-0.00088 [ 1 5 ]-0.00053 [ 1 14 ] 0.00051 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 44 symmetry allowed elements): 0.0291148503. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 28 19]-0.01775 [ 4 3 37 9]-0.01668 [ 4 2 55 40]-0.01216 +[ 3 2 51 40]-0.01216 [ 4 3 31 22]-0.01147 [ 4 3 28 22]-0.01137 +[ 4 3 31 19]-0.01137 [ 3 2 19 8]-0.01062 [ 4 2 28 8]-0.01062 +[ 4 3 36 9]-0.00907 [ 4 3 37 7]-0.00907 [ 4 3 28 18]-0.00886 +[ 4 3 27 19]-0.00886 [ 4 3 55 51]-0.00837 [ 4 3 38 12]-0.00818 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1187 symmetry allowed elements): 0.0582644591. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02758 [ 2 4 ]-0.01722 [ 2 6 ]-0.01205 +[ 2 3 ] 0.01168 [ 2 10 ] 0.01167 [ 1 10 ] 0.00094 +[ 1 9 ] 0.00077 [ 1 6 ]-0.00057 [ 2 12 ] 0.00053 +[ 1 7 ] 0.00053 [ 2 9 ] 0.00042 [ 1 12 ]-0.00035 +[ 1 13 ]-0.00029 [ 1 3 ] 0.00028 [ 1 4 ]-0.00017 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 26 symmetry allowed elements): 0.0384429408. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 24 16]-0.00145 [ 2 1 34 26]-0.00145 [ 2 1 21 16] 0.00144 +[ 2 1 31 26] 0.00144 [ 2 1 48 40]-0.00143 [ 2 1 48 45]-0.00136 +[ 2 1 34 31]-0.00133 [ 2 1 24 21]-0.00133 [ 2 1 45 40] 0.00127 +[ 2 1 24 18]-0.00109 [ 2 1 34 28]-0.00109 [ 2 1 48 42]-0.00105 +[ 2 1 31 28] 0.00081 [ 2 1 21 18] 0.00081 [ 2 1 45 42] 0.00072 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0051060153. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 40 40]-0.11660 [ 4 2 55 40]-0.03175 [ 3 2 51 40]-0.03175 +[ 2 2 40 42]-0.03053 [ 4 2 37 16]-0.03018 [ 4 2 9 26] 0.03018 +[ 3 2 9 16]-0.03018 [ 3 2 37 26]-0.03018 [ 2 2 42 40]-0.02740 +[ 2 2 40 41]-0.02676 [ 2 2 41 40]-0.02187 [ 4 2 40 55]-0.02125 +[ 3 2 40 51]-0.02125 [ 4 2 54 40]-0.01940 [ 3 2 50 40]-0.01940 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3680 symmetry allowed elements): 0.1901975071. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.128390312859 -54.013155732975 DIIS + 1 -0.143569871598 -54.028335291714 DIIS + 2 -0.147415353733 -54.032180773849 DIIS + 3 -0.149698987846 -54.034464407962 DIIS + 4 -0.150102613583 -54.034868033699 DIIS + 5 -0.150115677218 -54.034881097334 DIIS + 6 -0.150113920430 -54.034879340546 DIIS + 7 -0.150114594459 -54.034880014575 DIIS + 8 -0.150114593729 -54.034880013845 DIIS + 9 -0.150114577016 -54.034879997132 DIIS + 10 -0.150114566133 -54.034879986249 DIIS + 11 -0.150114565736 -54.034879985852 DIIS + 12 -0.150114565665 -54.034879985781 DIIS + 13 -0.150114565413 -54.034879985530 DIIS + 14 -0.150114565257 -54.034879985373 DIIS + 15 -0.150114565205 -54.034879985321 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028978962793 + @TRPS2-I, E4ST B 0.000006984594289 + E(CCSD) = -54.034879985321 + E(CCSD(T)) = -54.036945406696 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.32 seconds. +--executable xvcc finished with status 0 in 0.36 seconds (walltime). + The final electronic energy is -54.036945406696212 a.u. + This computation required 145.59 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt b/N+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..357c287 --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1453 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra284 + Sat 16 Mar 2024 05:24:38 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 32.90 seconds. +--executable xjoda finished with status 0 in 32.96 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 6 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 129200.000000000 2.500000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 19350.0000000000 1.970000000000000E-004 -4.300000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4404.00000000000 1.032000000000000E-003 -2.270000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1248.00000000000 4.325000000000000E-003 -9.580000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 408.000000000000 1.538000000000000E-002 -3.416000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 148.200000000000 4.686700000000000E-002 -1.066700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 58.5000000000000 0.120116000000000 -2.827900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24.5900000000000 0.245695000000000 -6.401999999999999E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 10.8100000000000 0.361379000000000 -0.113932000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.88200000000000 0.287283000000000 -0.146995000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19500000000000 7.017100000000000E-002 -7.251000000000000E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.871500000000000 1.831000000000000E-003 0.366183000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.350400000000000 8.350000000000000E-004 0.547908000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.139700000000000 -6.000000000000000E-006 0.216645000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.180000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 147.000000000000 8.920000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 34.7600000000000 7.082000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.0000000000000 3.281600000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.99500000000000 0.108209000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.58700000000000 0.248094000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.653300000000000 0.374513000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.268600000000000 0.348414000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.106700000000000 0.128340000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 4.64700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.81300000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.707000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.276000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 9.710000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 2.94200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.20400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.493000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.192000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.51100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.942000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.436000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.76800000000000 1.00000000000000 0.000000000000000E+000 + 0.788000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.06/ 0.06 SECONDS. + @TWOEL-I, 97639 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 823377 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 493823 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1898659 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3313498. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 9.25/ 9.25 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.33/ 9.40 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 9.45 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.678717570377401 0.1068270327D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.797121759332434 0.1049388376D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852419979403955 0.1327957866D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887146513933267 0.3423072936D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.887950172160188 0.5822398190D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.887981237441167 0.7631361670D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.887983247989077 0.2251964290D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.887983476264687 0.5009910832D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.887983477671874 0.2746983997D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.887983477690547 0.4850835011D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.887983477691144 0.5405926236D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.887983477691215 0.1144025508D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.887983477691165 0.1654856691D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.887983477691222 0.2665949961D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.887983477691009 0.4299900713D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3208210297 -444.1121184425 Ag Ag (1) + 2 2 -1.6128587860 -43.8881187949 Ag Ag (1) + 3 27 -1.1101364967 -30.2083498389 u B2u (2) + 4 47 -1.1101364967 -30.2083498389 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 78 -0.4673247015 -12.7165516235 Au B1u (5) + 6 3 -0.1326177934 -3.6087136211 Ag Ag (1) + 7 28 -0.0907192018 -2.4685949829 u B2u (2) + 8 48 -0.0907192018 -2.4685949829 u B3u (3) + 9 79 -0.0847231464 -2.3054340188 Au B1u (5) + 10 4 0.0542824250 1.4770998795 Ag Ag (1) + 11 98 0.0550752080 1.4986726005 g B3g (6) + 12 109 0.0550752080 1.4986726005 g B2g (7) + 13 67 0.0577555125 1.5716073928 g B1g (4) + 14 5 0.0577555125 1.5716073928 g Ag (1) + 15 49 0.1321385786 3.5956735250 u B3u (3) + 16 29 0.1321385786 3.5956735250 u B2u (2) + 17 80 0.1537458857 4.1836382409 Au B1u (5) + 18 6 0.2537581165 6.9051093990 Ag Ag (1) + 19 81 0.4924731115 13.4008746521 Au B1u (5) + 20 30 0.4936053896 13.4316855060 u B2u (2) + 21 50 0.4936053896 13.4316855060 u B3u (3) + 22 120 0.4970347780 13.5250039060 u Au (8) + 23 82 0.4970347780 13.5250039060 u B1u (5) + 24 31 0.5028433884 13.6830642310 u B2u (2) + 25 51 0.5028433884 13.6830642310 u B3u (3) + 26 7 0.5816181786 15.8266352512 g Ag (1) + 27 68 0.5816181786 15.8266352512 g B1g (4) + 28 110 0.5872169376 15.9789852286 g B2g (7) + 29 99 0.5872169376 15.9789852286 g B3g (6) + 30 8 0.5893728588 16.0376508252 Ag Ag (1) + 31 32 0.9258145366 25.1926943127 u B2u (2) + 32 52 0.9258145366 25.1926943127 u B3u (3) + 33 83 0.9635396627 26.2192471835 Au B1u (5) + 34 9 1.7574102730 47.8215647301 Ag Ag (1) + 35 10 1.7791375536 48.4127940928 Ag Ag (1) + 36 100 1.7805128427 48.4502176120 g B3g (6) + 37 111 1.7805128427 48.4502176120 g B2g (7) + 38 11 1.7846563219 48.5629674119 g Ag (1) + 39 69 1.7846563219 48.5629674119 g B1g (4) + 40 112 1.7915916765 48.7516880054 g B2g (7) + 41 101 1.7915916765 48.7516880054 g B3g (6) + 42 12 1.8013343829 49.0168005243 g Ag (1) + 43 70 1.8013343829 49.0168005243 g B1g (4) + 44 84 1.8841751335 51.2710119493 Au B1u (5) + 45 33 1.8864436534 51.3327415153 u B2u (2) + 46 53 1.8864436534 51.3327415153 u B3u (3) + 47 121 1.8932876618 51.5189764506 u Au (8) + 48 85 1.8932876618 51.5189764506 u B1u (5) + 49 34 1.9047945080 51.8320936547 u B2u (2) + 50 54 1.9047945080 51.8320936547 u B3u (3) + 51 71 2.0118287678 54.7446439354 g B1g (4) + 52 13 2.0118287678 54.7446439354 g Ag (1) + 53 102 2.0228573736 55.0447475561 g B3g (6) + 54 113 2.0228573736 55.0447475561 g B2g (7) + 55 14 2.0272983057 55.1655914637 Ag Ag (1) + 56 55 3.3171516075 90.2642841874 u B3u (3) + 57 35 3.3171516075 90.2642841874 u B2u (2) + 58 86 3.3354817019 90.7630714131 Au B1u (5) + 59 87 4.2818695616 116.5155943085 Au B1u (5) + 60 36 4.2833824966 116.5567633637 u B2u (2) + 61 56 4.2833824966 116.5567633637 u B3u (3) + 62 122 4.2879261573 116.6804026578 u Au (8) + 63 88 4.2879261573 116.6804026578 u B1u (5) + 64 57 4.2955151616 116.8869099619 u B3u (3) + 65 37 4.2955151616 116.8869099619 u B2u (2) + 66 89 4.3061740451 117.1769529279 B1u (5) + 67 123 4.3061740451 117.1769529279 Au (8) + 68 58 4.3199375251 117.5514762597 u B3u (3) + 69 38 4.3199375251 117.5514762597 u B2u (2) + 70 15 5.1489172305 140.1091608530 Ag Ag (1) + 71 103 5.1516593059 140.1837765187 g B3g (6) + 72 114 5.1516593059 140.1837765187 g B2g (7) + 73 16 5.1598916878 140.4077910180 g Ag (1) + 74 72 5.1598916878 140.4077910180 g B1g (4) + 75 104 5.1736278044 140.7815697535 g B3g (6) + 76 115 5.1736278044 140.7815697535 g B2g (7) + 77 17 5.1928739456 141.3052838828 g Ag (1) + 78 73 5.1928739456 141.3052838828 g B1g (4) + 79 90 5.2613377512 143.1682787445 Au B1u (5) + 80 59 5.2651861002 143.2729976454 u B3u (3) + 81 39 5.2651861002 143.2729976454 u B2u (2) + 82 91 5.2767606427 143.5879569589 u B1u (5) + 83 124 5.2767606427 143.5879569589 u Au (8) + 84 40 5.2961527840 144.1156439514 u B2u (2) + 85 60 5.2961527840 144.1156439514 u B3u (3) + 86 18 5.9455824128 161.7875225712 Ag Ag (1) + 87 105 5.9477835336 161.8474181142 g B3g (6) + 88 116 5.9477835336 161.8474181142 g B2g (7) + 89 19 5.9546386121 162.0339542819 g Ag (1) + 90 74 5.9546386121 162.0339542819 g B1g (4) + 91 20 7.3914550264 201.1317166066 Ag Ag (1) + 92 92 11.5694660906 314.8211775235 Au B1u (5) + 93 41 11.5785863235 315.0693516787 u B2u (2) + 94 61 11.5785863235 315.0693516787 u B3u (3) + 95 93 11.8058103881 321.2524328176 Au B1u (5) + 96 62 11.8085435339 321.3268054971 u B3u (3) + 97 42 11.8085435339 321.3268054971 u B2u (2) + 98 125 11.8167489337 321.5500857753 u Au (8) + 99 94 11.8167489337 321.5500857753 u B1u (5) + 100 43 11.8304445211 321.9227616558 u B2u (2) + 101 63 11.8304445211 321.9227616558 u B3u (3) + 102 95 11.8496603431 322.4456507563 B1u (5) + 103 126 11.8496603431 322.4456507563 Au (8) + 104 44 11.8744387949 323.1199067081 u B2u (2) + 105 64 11.8744387949 323.1199067081 u B3u (3) + 106 96 13.8758852427 377.5820333544 Au B1u (5) + 107 45 13.8815571025 377.7363725046 u B2u (2) + 108 65 13.8815571025 377.7363725046 u B3u (3) + 109 97 13.8986136915 378.2005058879 u B1u (5) + 110 127 13.8986136915 378.2005058879 u Au (8) + 111 46 13.9271866247 378.9780149290 u B2u (2) + 112 66 13.9271866247 378.9780149290 u B3u (3) + 113 21 14.0091887263 381.2094055537 Ag Ag (1) + 114 117 14.0133555750 381.3227912732 g B2g (7) + 115 106 14.0133555750 381.3227912732 g B3g (6) + 116 22 14.0258648431 381.6631857622 g Ag (1) + 117 75 14.0258648431 381.6631857622 g B1g (4) + 118 107 14.0467420835 382.2312843547 g B3g (6) + 119 118 14.0467420835 382.2312843547 g B2g (7) + 120 23 14.0760279555 383.0281934467 g Ag (1) + 121 76 14.0760279555 383.0281934467 g B1g (4) + 122 24 16.8199726471 457.6947244779 Ag Ag (1) + 123 108 16.8283656336 457.9231092516 g B3g (6) + 124 119 16.8283656336 457.9231092516 g B2g (7) + 125 25 16.8537915042 458.6149823642 g Ag (1) + 126 77 16.8537915042 458.6149823642 g B1g (4) + 127 26 45.5696140838 1240.0122402241 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2486093971 -442.1471400210 Ag Ag (1) + 2 2 -1.3120186197 -35.7018416874 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 78 -0.3983515030 -10.8396954764 Au B1u (5) + 4 27 -0.3317126600 -9.0263603692 u B2u (2) + 5 47 -0.3317126600 -9.0263603692 u B3u (3) + 6 3 -0.1238071909 -3.3689649392 Ag Ag (1) + 7 79 -0.0809037714 -2.2015035434 Au B1u (5) + 8 28 -0.0730449148 -1.9876531817 u B2u (2) + 9 48 -0.0730449148 -1.9876531817 u B3u (3) + 10 4 0.0582996675 1.5864146034 Ag Ag (1) + 11 109 0.0605871782 1.6486609348 g B2g (7) + 12 98 0.0605871782 1.6486609348 g B3g (6) + 13 5 0.0673922958 1.8338375980 g Ag (1) + 14 67 0.0673922958 1.8338375980 g B1g (4) + 15 80 0.1648594565 4.4860538789 Au B1u (5) + 16 49 0.1856342209 5.0513639569 u B3u (3) + 17 29 0.1856342209 5.0513639569 u B2u (2) + 18 6 0.2808059524 7.6411184320 Ag Ag (1) + 19 81 0.4953556186 13.4793116567 Au B1u (5) + 20 50 0.4968154495 13.5190356759 u B3u (3) + 21 30 0.4968154495 13.5190356759 u B2u (2) + 22 82 0.5012162814 13.6387884005 u B1u (5) + 23 120 0.5012162814 13.6387884005 u Au (8) + 24 31 0.5086648172 13.8414733622 u B2u (2) + 25 51 0.5086648172 13.8414733622 u B3u (3) + 26 7 0.6169288254 16.7874867979 Ag Ag (1) + 27 99 0.6247990615 17.0016468111 g B3g (6) + 28 110 0.6247990615 17.0016468111 g B2g (7) + 29 68 0.6480614268 17.6346479501 g B1g (4) + 30 8 0.6480614268 17.6346479501 g Ag (1) + 31 83 0.9862376919 26.8368919574 Au B1u (5) + 32 32 1.0295935990 28.0166661678 u B2u (2) + 33 52 1.0295935990 28.0166661678 u B3u (3) + 34 9 1.7851545928 48.5765260535 Ag Ag (1) + 35 100 1.7868655376 48.6230832269 g B3g (6) + 36 111 1.7868655376 48.6230832269 g B2g (7) + 37 10 1.7920149695 48.7632063945 g Ag (1) + 38 69 1.7920149695 48.7632063945 g B1g (4) + 39 101 1.8006599501 48.9984482753 g B3g (6) + 40 112 1.8006599501 48.9984482753 g B2g (7) + 41 11 1.8129041976 49.3316311888 g Ag (1) + 42 70 1.8129041976 49.3316311888 g B1g (4) + 43 12 1.8213278471 49.5608503447 Ag Ag (1) + 44 84 1.9040871313 51.8128449575 Au B1u (5) + 45 33 1.9086349745 51.9365980621 u B2u (2) + 46 53 1.9086349745 51.9365980621 u B3u (3) + 47 121 1.9223509908 52.3098298405 u Au (8) + 48 85 1.9223509908 52.3098298405 u B1u (5) + 49 34 1.9455474580 52.9410378027 u B2u (2) + 50 54 1.9455474580 52.9410378027 u B3u (3) + 51 13 2.0850424177 56.7368886331 Ag Ag (1) + 52 102 2.1003714851 57.1540137628 g B3g (6) + 53 113 2.1003714851 57.1540137628 g B2g (7) + 54 14 2.1465325668 58.4101206550 g Ag (1) + 55 71 2.1465325668 58.4101206550 g B1g (4) + 56 86 3.3667288751 91.6133502232 Au B1u (5) + 57 35 3.4350899263 93.4735489976 u B2u (2) + 58 55 3.4350899263 93.4735489976 u B3u (3) + 59 87 4.2910335039 116.7649578572 Au B1u (5) + 60 56 4.2928846316 116.8153296030 u B2u (3) + 61 36 4.2928846316 116.8153296030 u B3u (2) + 62 122 4.2984455595 116.9666501442 u Au (8) + 63 88 4.2984455595 116.9666501442 u B1u (5) + 64 37 4.3077391904 117.2195426969 u B2u (2) + 65 57 4.3077391904 117.2195426969 u B3u (3) + 66 89 4.3208046057 117.5750707231 B1u (5) + 67 123 4.3208046057 117.5750707231 Au (8) + 68 58 4.3376985179 118.0347774449 u B3u (3) + 69 38 4.3376985179 118.0347774449 u B2u (2) + 70 15 5.1709097488 140.7076077022 Ag Ag (1) + 71 114 5.1749147650 140.8165897335 g B2g (7) + 72 103 5.1749147650 140.8165897335 g B3g (6) + 73 16 5.1869616902 141.1444032344 g Ag (1) + 74 72 5.1869616902 141.1444032344 g B1g (4) + 75 104 5.2071563273 141.6939272454 g B3g (6) + 76 115 5.2071563273 141.6939272454 g B2g (7) + 77 17 5.2357056918 142.4707949483 g Ag (1) + 78 73 5.2357056918 142.4707949483 g B1g (4) + 79 90 5.3028154656 144.2969447347 Au B1u (5) + 80 39 5.3113323930 144.5287021110 u B2u (2) + 81 59 5.3113323930 144.5287021110 u B3u (3) + 82 91 5.3370363898 145.2281434239 u B1u (5) + 83 124 5.3370363898 145.2281434239 u Au (8) + 84 40 5.3804902501 146.4105830759 u B2u (2) + 85 60 5.3804902501 146.4105830759 u B3u (3) + 86 18 6.0068333680 163.4542457975 Ag Ag (1) + 87 105 6.0272423423 164.0096022218 g B3g (6) + 88 116 6.0272423423 164.0096022218 g B2g (7) + 89 74 6.0899749059 165.7166420618 g Ag (4) + 90 19 6.0899749059 165.7166420618 g B1g (1) + 91 20 7.4601138903 203.0000192753 Ag Ag (1) + 92 92 11.5946197982 315.5056447067 Au B1u (5) + 93 41 11.6633953664 317.3771230617 u B2u (2) + 94 61 11.6633953664 317.3771230617 u B3u (3) + 95 93 11.8285474801 321.8711405454 Au B1u (5) + 96 62 11.8321306902 321.9686446487 u B3u (3) + 97 42 11.8321306902 321.9686446487 u B2u (2) + 98 125 11.8428916179 322.2614643806 u Au (8) + 99 94 11.8428916179 322.2614643806 u B1u (5) + 100 63 11.8608644926 322.7505311648 u B3u (3) + 101 43 11.8608644926 322.7505311648 u B2u (2) + 102 95 11.8861074459 323.4374268451 B1u (5) + 103 126 11.8861074459 323.4374268451 Au (8) + 104 64 11.9187042651 324.3244313890 u B3u (3) + 105 44 11.9187042651 324.3244313890 u B2u (2) + 106 96 13.9200684680 378.7843200356 Au B1u (5) + 107 45 13.9306493402 379.0722402075 u B2u (2) + 108 65 13.9306493402 379.0722402075 u B3u (3) + 109 97 13.9625314057 379.9397953153 u B1u (5) + 110 127 13.9625314057 379.9397953153 u Au (8) + 111 46 14.0162105482 381.4004790413 u B2u (2) + 112 66 14.0162105482 381.4004790413 u B3u (3) + 113 21 14.0440920845 382.1591742151 Ag Ag (1) + 114 117 14.0503372464 382.3291137104 g B2g (7) + 115 106 14.0503372464 382.3291137104 g B3g (6) + 116 22 14.0691050013 382.8398102844 g Ag (1) + 117 75 14.0691050013 382.8398102844 g B1g (4) + 118 107 14.1004948206 383.6939706941 g B3g (6) + 119 118 14.1004948206 383.6939706941 g B2g (7) + 120 23 14.1446819046 384.8963623772 g Ag (1) + 121 76 14.1446819046 384.8963623772 g B1g (4) + 122 24 16.8616854683 458.8297880482 Ag Ag (1) + 123 108 16.8818547519 459.3786221558 g B3g (6) + 124 119 16.8818547519 459.3786221558 g B2g (7) + 125 25 16.9433035710 461.0507295318 g Ag (1) + 126 77 16.9433035710 461.0507295318 g B1g (4) + 127 26 45.5970905551 1240.7599130185 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.74/ 1.06 seconds. +--executable xvscf finished with status 0 in 1.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97639 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 493823 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 823377 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041621 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1898659 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287664 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6128588 1 64 13.8815571 3 + 2 -1.1101365 2 65 13.9271866 3 + 3 -1.1101365 3 66 0.0577555 4 + 4 -0.1326178 1 67 0.5816182 4 + 5 0.0542824 1 68 1.7846563 4 + 6 0.0577555 1 69 1.8013344 4 + 7 0.2537581 1 70 2.0118288 4 + 8 0.5816182 1 71 5.1598917 4 + 9 0.5893729 1 72 5.1928739 4 + 10 1.7574103 1 73 5.9546386 4 + 11 1.7791376 1 74 14.0258648 4 + 12 1.7846563 1 75 14.0760280 4 + 13 1.8013344 1 76 16.8537915 4 + 14 2.0118288 1 77 -0.4673247 5 + 15 2.0272983 1 78 -0.0847231 5 + 16 5.1489172 1 79 0.1537459 5 + 17 5.1598917 1 80 0.4924731 5 + 18 5.1928739 1 81 0.4970348 5 + 19 5.9455824 1 82 0.9635397 5 + 20 5.9546386 1 83 1.8841751 5 + 21 7.3914550 1 84 1.8932877 5 + 22 14.0091887 1 85 3.3354817 5 + 23 14.0258648 1 86 4.2818696 5 + 24 14.0760280 1 87 4.2879262 5 + 25 16.8199726 1 88 4.3061740 5 + 26 16.8537915 1 89 5.2613378 5 + 27 45.5696141 1 90 5.2767606 5 + 28 -0.0907192 2 91 11.5694661 5 + 29 0.1321386 2 92 11.8058104 5 + 30 0.4936054 2 93 11.8167489 5 + 31 0.5028434 2 94 11.8496603 5 + 32 0.9258145 2 95 13.8758852 5 + 33 1.8864437 2 96 13.8986137 5 + 34 1.9047945 2 97 0.0550752 6 + 35 3.3171516 2 98 0.5872169 6 + 36 4.2833825 2 99 1.7805128 6 + 37 4.2955152 2 100 1.7915917 6 + 38 4.3199375 2 101 2.0228574 6 + 39 5.2651861 2 102 5.1516593 6 + 40 5.2961528 2 103 5.1736278 6 + 41 11.5785863 2 104 5.9477835 6 + 42 11.8085435 2 105 14.0133556 6 + 43 11.8304445 2 106 14.0467421 6 + 44 11.8744388 2 107 16.8283656 6 + 45 13.8815571 2 108 0.0550752 7 + 46 13.9271866 2 109 0.5872169 7 + 47 -0.0907192 3 110 1.7805128 7 + 48 0.1321386 3 111 1.7915917 7 + 49 0.4936054 3 112 2.0228574 7 + 50 0.5028434 3 113 5.1516593 7 + 51 0.9258145 3 114 5.1736278 7 + 52 1.8864437 3 115 5.9477835 7 + 53 1.9047945 3 116 14.0133556 7 + 54 3.3171516 3 117 14.0467421 7 + 55 4.2833825 3 118 16.8283656 7 + 56 4.2955152 3 119 0.4970348 8 + 57 4.3199375 3 120 1.8932877 8 + 58 5.2651861 3 121 4.2879262 8 + 59 5.2961528 3 122 4.3061740 8 + 60 11.5785863 3 123 5.2767606 8 + 61 11.8085435 3 124 11.8167489 8 + 62 11.8304445 3 125 11.8496603 8 + 63 11.8744388 3 126 13.8986137 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3120186 1 64 13.9306493 3 + 2 -0.1238072 1 65 14.0162105 3 + 3 0.0582997 1 66 0.0673923 4 + 4 0.0673923 1 67 0.6480614 4 + 5 0.2808060 1 68 1.7920150 4 + 6 0.6169288 1 69 1.8129042 4 + 7 0.6480614 1 70 2.1465326 4 + 8 1.7851546 1 71 5.1869617 4 + 9 1.7920150 1 72 5.2357057 4 + 10 1.8129042 1 73 6.0899749 4 + 11 1.8213278 1 74 14.0691050 4 + 12 2.0850424 1 75 14.1446819 4 + 13 2.1465326 1 76 16.9433036 4 + 14 5.1709097 1 77 -0.3983515 5 + 15 5.1869617 1 78 -0.0809038 5 + 16 5.2357057 1 79 0.1648595 5 + 17 6.0068334 1 80 0.4953556 5 + 18 6.0899749 1 81 0.5012163 5 + 19 7.4601139 1 82 0.9862377 5 + 20 14.0440921 1 83 1.9040871 5 + 21 14.0691050 1 84 1.9223510 5 + 22 14.1446819 1 85 3.3667289 5 + 23 16.8616855 1 86 4.2910335 5 + 24 16.9433036 1 87 4.2984456 5 + 25 45.5970906 1 88 4.3208046 5 + 26 -0.3317127 2 89 5.3028155 5 + 27 -0.0730449 2 90 5.3370364 5 + 28 0.1856342 2 91 11.5946198 5 + 29 0.4968154 2 92 11.8285475 5 + 30 0.5086648 2 93 11.8428916 5 + 31 1.0295936 2 94 11.8861074 5 + 32 1.9086350 2 95 13.9200685 5 + 33 1.9455475 2 96 13.9625314 5 + 34 3.4350899 2 97 0.0605872 6 + 35 4.2928846 2 98 0.6247991 6 + 36 4.3077392 2 99 1.7868655 6 + 37 4.3376985 2 100 1.8006600 6 + 38 5.3113324 2 101 2.1003715 6 + 39 5.3804903 2 102 5.1749148 6 + 40 11.6633954 2 103 5.2071563 6 + 41 11.8321307 2 104 6.0272423 6 + 42 11.8608645 2 105 14.0503372 6 + 43 11.9187043 2 106 14.1004948 6 + 44 13.9306493 2 107 16.8818548 6 + 45 14.0162105 2 108 0.0605872 7 + 46 -0.3317127 3 109 0.6247991 7 + 47 -0.0730449 3 110 1.7868655 7 + 48 0.1856342 3 111 1.8006600 7 + 49 0.4968154 3 112 2.1003715 7 + 50 0.5086648 3 113 5.1749148 7 + 51 1.0295936 3 114 5.2071563 7 + 52 1.9086350 3 115 6.0272423 7 + 53 1.9455475 3 116 14.0503372 7 + 54 3.4350899 3 117 14.1004948 7 + 55 4.2928846 3 118 16.8818548 7 + 56 4.3077392 3 119 0.5012163 8 + 57 4.3376985 3 120 1.9223510 8 + 58 5.3113324 3 121 4.2984456 8 + 59 5.3804903 3 122 4.3208046 8 + 60 11.6633954 3 123 5.3370364 8 + 61 11.8321307 3 124 11.8428916 8 + 62 11.8608645 3 125 11.8861074 8 + 63 11.9187043 3 126 13.9625314 8 +------------------------------------------------------------------------ + -1.61285878596331 -1.11013649673310 -1.11013649673310 + -0.132617793371224 5.428242503287029E-002 5.775551245181173E-002 + 0.253758116503690 0.581618178633098 0.589372858757059 + 1.75741027301429 1.77913755361649 1.78465632187875 + 1.80133438288395 2.01182876778862 2.02729830574297 + 5.14891723046493 5.15989168775723 5.19287394564493 + 5.94558241280585 5.95463861208611 7.39145502637579 + 14.0091887262759 14.0258648430995 14.0760279555157 + 16.8199726471068 16.8537915041905 45.5696140837905 + -9.071920183512866E-002 0.132138578628849 0.493605389646519 + 0.502843388365521 0.925814536600758 1.88644365340376 + 1.90479450797351 3.31715160749136 4.28338249659509 + 4.29551516156547 4.31993752510535 5.26518610021847 + 5.29615278403743 11.5785863234968 11.8085435339203 + 11.8304445210882 11.8744387949105 13.8815571024805 + 13.9271866247339 -9.071920183512855E-002 0.132138578628847 + 0.493605389646525 0.502843388365523 0.925814536600760 + 1.88644365340376 1.90479450797351 3.31715160749133 + 4.28338249659510 4.29551516156546 4.31993752510534 + 5.26518610021845 5.29615278403745 11.5785863234972 + 11.8085435339203 11.8304445210882 11.8744387949105 + 13.8815571024805 13.9271866247339 5.775551245181069E-002 + 0.581618178633099 1.78465632187875 1.80133438288397 + 2.01182876778862 5.15989168775725 5.19287394564495 + 5.95463861208612 14.0258648430995 14.0760279555157 + 16.8537915041905 -0.467324701451486 -8.472314637171405E-002 + 0.153745885662932 0.492473111532713 0.497034777952065 + 0.963539662725320 1.88417513345894 1.89328766175836 + 3.33548170186535 4.28186956156310 4.28792615732237 + 4.30617404508494 5.26133775119039 5.27676064271174 + 11.5694660905582 11.8058103880746 11.8167489336595 + 11.8496603431172 13.8758852427333 13.8986136915005 + 5.507520799008244E-002 0.587216937621566 1.78051284272349 + 1.79159167649764 2.02285737358504 5.15165930588834 + 5.17362780436504 5.94778353364519 14.0133555750495 + 14.0467420834860 16.8283656336129 5.507520799008635E-002 + 0.587216937621566 1.78051284272349 1.79159167649764 + 2.02285737358506 5.15165930588834 5.17362780436505 + 5.94778353364520 14.0133555750495 14.0467420834860 + 16.8283656336129 0.497034777952061 1.89328766175835 + 4.28792615732234 4.30617404508495 5.27676064271176 + 11.8167489336595 11.8496603431172 13.8986136915005 + -1.31201861965612 -0.123807190897968 5.829966746145798E-002 + 6.739229575517669E-002 0.280805952410345 0.616928825378516 + 0.648061426752560 1.78515459282112 1.79201496953215 + 1.81290419761596 1.82132784710683 2.08504241769298 + 2.14653256677056 5.17090974883001 5.18696169024541 + 5.23570569176991 6.00683336803436 6.08997490593537 + 7.46011389025077 14.0440920844590 14.0691050012676 + 14.1446819046040 16.8616854683016 16.9433035709517 + 45.5970905550699 -0.331712659973649 -7.304491478605848E-002 + 0.185634220892589 0.496815449519313 0.508664817174686 + 1.02959359897061 1.90863497451247 1.94554745800629 + 3.43508992628556 4.29288463162194 4.30773919038926 + 4.33769851792778 5.31133239300690 5.38049025011615 + 11.6633953664306 11.8321306901537 11.8608644926432 + 11.9187042651039 13.9306493402144 14.0162105481667 + -0.331712659973648 -7.304491478605300E-002 0.185634220892585 + 0.496815449519308 0.508664817174691 1.02959359897065 + 1.90863497451247 1.94554745800630 3.43508992628561 + 4.29288463162194 4.30773919038926 4.33769851792777 + 5.31133239300691 5.38049025011616 11.6633953664308 + 11.8321306901537 11.8608644926432 11.9187042651039 + 13.9306493402144 14.0162105481667 6.739229575517829E-002 + 0.648061426752560 1.79201496953215 1.81290419761599 + 2.14653256677057 5.18696169024543 5.23570569176994 + 6.08997490593537 14.0691050012676 14.1446819046040 + 16.9433035709518 -0.398351503010162 -8.090377144812867E-002 + 0.164859456536792 0.495355618585790 0.501216281435616 + 0.986237691885727 1.90408713132368 1.92235099081790 + 3.36672887506255 4.29103350391272 4.29844555952116 + 4.32080460573216 5.30281546562795 5.33703638984725 + 11.5946197982221 11.8285474800728 11.8428916179458 + 11.8861074459402 13.9200684679501 13.9625314057099 + 6.058717818863186E-002 0.624799061526137 1.78686553756471 + 1.80065995010268 2.10037148507529 5.17491476502727 + 5.20715632728234 6.02724234232905 14.0503372463745 + 14.1004948206365 16.8818547518541 6.058717818863051E-002 + 0.624799061526140 1.78686553756471 1.80065995010268 + 2.10037148507530 5.17491476502727 5.20715632728235 + 6.02724234232907 14.0503372463745 14.1004948206366 + 16.8818547518541 0.501216281435617 1.92235099081790 + 4.29844555952113 4.32080460573217 5.33703638984728 + 11.8428916179457 11.8861074459402 13.9625314057099 + @CHECKOUT-I, Total execution time (CPU/WALL): 19.40/ 179.56 seconds. +--executable xvtran finished with status 0 in 179.60 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3664085 + PPPH 357004 + PPHH 9076 + PHPH 6224 + PHHH 343 + HHHH 9 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3907970 + PPPH 126417 + PPHH 1164 + PHPH 1164 + PHHH 24 + HHHH 1 + + TOTAL 4036740 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7560252 + PPPH1H 368943 + PPPH2H 122396 + PPHH 6125 + PHPH1P 1124 + PHPH2P 6453 + PHHH1P 62 + PHHH2P 123 + HHHH 3 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.887983477691 a.u. + E2(AA) = -0.014536335158 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.067654004562 a.u. + E2(SINGLE) = -0.004098710157 a.u. + E2(TOT) = -0.082190339721 a.u. + Total MP2 energy = -53.974272527569 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 67 8]-0.01192 [ 3 2 51 32]-0.01163 [ 3 2 70 14]-0.01138 +[ 2 1 98 77] 0.01087 [ 3 1 109 77] 0.01087 [ 3 2 70 8] 0.00990 +[ 3 2 67 14] 0.00990 [ 2 1 101 77]-0.00982 [ 3 1 112 77]-0.00982 +[ 3 2 48 32]-0.00896 [ 3 2 51 29]-0.00896 [ 3 2 48 29]-0.00782 +[ 2 1 32 10] 0.00675 [ 3 1 51 10] 0.00675 [ 3 2 54 32]-0.00673 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2852 symmetry allowed elements): 0.0526934765. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 77 77]-0.06316 [ 2 1 98 77] 0.02053 [ 3 1 109 77] 0.02053 +[ 2 1 8 26] 0.02003 [ 2 1 67 46] 0.02003 [ 3 1 67 26] 0.02003 +[ 3 1 8 46]-0.02003 [ 2 1 101 77]-0.01913 [ 3 1 112 77]-0.01913 +[ 2 1 14 26]-0.01822 [ 2 1 70 46]-0.01822 [ 3 1 70 26]-0.01822 +[ 3 1 14 46] 0.01822 [ 1 1 77 79]-0.01669 [ 1 1 79 77]-0.01389 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6125 symmetry allowed elements): 0.1302978621. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.96/ 77.65 seconds. +--executable xintprc finished with status 0 in 77.71 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.086346904257 a.u. + transposing abij + The total correlation energy is -0.099475869345 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27315134E-01. + Largest element of DIIS residual : -0.27315134E-01. + transposing abij + The total correlation energy is -0.103779018467 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14418097E-01. + Largest element of DIIS residual : -0.57995695E-02. + transposing abij + The total correlation energy is -0.106604657859 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.31759744E-02. + Largest element of DIIS residual : -0.47230082E-03. + transposing abij + The total correlation energy is -0.107048451179 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.44539901E-03. + Largest element of DIIS residual : -0.10749056E-03. + transposing abij + The total correlation energy is -0.107112149410 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.25627366E-04. + Largest element of DIIS residual : -0.17624687E-04. + transposing abij + The total correlation energy is -0.107112787841 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.10490574E-04. + Largest element of DIIS residual : 0.58514952E-05. + transposing abij + The total correlation energy is -0.107115738226 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.18084828E-05. + Largest element of DIIS residual : -0.13082836E-05. + transposing abij + The total correlation energy is -0.107116359983 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.10273358E-05. + Largest element of DIIS residual : -0.69578344E-06. + transposing abij + The total correlation energy is -0.107116679864 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.43736179E-06. + Largest element of DIIS residual : 0.32488564E-06. + transposing abij + The total correlation energy is -0.107116695807 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.29191478E-06. + Largest element of DIIS residual : 0.14216702E-06. + transposing abij + The total correlation energy is -0.107116747555 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.83721808E-07. + Largest element of DIIS residual : 0.28904539E-07. + transposing abij + The total correlation energy is -0.107116745223 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.78255241E-07. + Largest element of DIIS residual : 0.16744313E-07. + transposing abij + The total correlation energy is -0.107116756891 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.11677646E-07. + Largest element of DIIS residual : -0.32734760E-08. + transposing abij + The total correlation energy is -0.107116756832 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.27845296E-07. + Largest element of DIIS residual : 0.36883418E-08. + transposing abij + The total correlation energy is -0.107116759054 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.19422842E-07. + Largest element of DIIS residual : 0.41111517E-08. + transposing abij + The total correlation energy is -0.107116760208 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13465080E-07. + Largest element of DIIS residual : 0.37673204E-08. + transposing abij + The total correlation energy is -0.107116760172 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.29871548E-07. + Largest element of DIIS residual : -0.18867667E-08. + transposing abij + The total correlation energy is -0.107116760105 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.25802598E-07. + Largest element of DIIS residual : -0.16318790E-08. + transposing abij + The total correlation energy is -0.107116761329 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.54448047E-08. + Largest element of DIIS residual : -0.51264704E-09. + transposing abij + The total correlation energy is -0.107116761237 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.80682056E-09. + Largest element of DIIS residual : -0.19697278E-09. + transposing abij + The total correlation energy is -0.107116761216 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.13956153E-08. + Largest element of DIIS residual : 0.63252380E-10. + transposing abij + The total correlation energy is -0.107116761278 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.43780928E-09. + Largest element of DIIS residual : 0.73568231E-11. + transposing abij + The total correlation energy is -0.107116761261 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.25683000E-09. + Largest element of DIIS residual : 0.87331973E-11. + transposing abij + The total correlation energy is -0.107116761269 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.13358995E-09. + Largest element of DIIS residual : 0.94357175E-11. + transposing abij + The total correlation energy is -0.107116761278 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.24361593E-09. + Largest element of DIIS residual : 0.21456799E-11. + transposing abij + The total correlation energy is -0.107116761271 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.15612359E-09. + Largest element of DIIS residual : 0.87491469E-12. + transposing abij + The total correlation energy is -0.107116761274 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.14246489E-10. + Largest element of DIIS residual : -0.32268231E-12. + Amplitude equations converged in 27iterations. + The total correlation energy is -0.107116761274 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01775 [ 1 4 ]-0.01403 [ 1 9 ]-0.01066 +[ 1 10 ]-0.01060 [ 1 15 ] 0.01035 [ 1 5 ] 0.00453 +[ 1 19 ]-0.00387 [ 2 32 ] 0.00139 [ 3 51 ] 0.00139 +[ 2 35 ] 0.00060 [ 3 54 ] 0.00060 [ 1 21 ] 0.00052 +[ 1 25 ] 0.00033 [ 3 48 ] 0.00027 [ 2 29 ] 0.00027 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 62 symmetry allowed elements): 0.0297658364. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 51 32]-0.01459 [ 3 2 67 8]-0.01278 [ 3 2 70 14]-0.01217 +[ 3 1 109 77] 0.01160 [ 2 1 98 77] 0.01160 [ 3 2 51 29]-0.01149 +[ 3 2 48 32]-0.01149 [ 3 2 70 8] 0.01066 [ 3 2 67 14] 0.01066 +[ 3 2 48 29]-0.01000 [ 2 1 101 77]-0.00959 [ 3 1 112 77]-0.00959 +[ 2 1 32 10] 0.00820 [ 3 1 51 10] 0.00820 [ 2 1 32 7]-0.00813 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2852 symmetry allowed elements): 0.0597952708. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ] 0.02367 [ 1 12 ]-0.02051 [ 1 5 ]-0.01186 +[ 1 3 ]-0.01127 [ 1 2 ] 0.01054 [ 1 17 ] 0.00669 +[ 1 11 ] 0.00447 [ 1 23 ]-0.00059 [ 1 19 ] 0.00048 +[ 1 14 ]-0.00039 [ 1 8 ] 0.00034 [ 1 20 ]-0.00011 +[ 1 25 ]-0.00009 [ 1 10 ]-0.00000 [ 1 22 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 24 symmetry allowed elements): 0.0377541558. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 77 77]-0.12192 [ 1 1 77 79]-0.03048 [ 3 1 109 77] 0.02861 +[ 2 1 98 77] 0.02861 [ 2 1 8 26] 0.02753 [ 3 1 67 26] 0.02753 +[ 3 1 8 46]-0.02753 [ 2 1 67 46] 0.02753 [ 1 1 79 77]-0.02610 +[ 2 1 101 77]-0.02421 [ 3 1 112 77]-0.02421 [ 1 1 77 78]-0.02334 +[ 2 1 14 26]-0.02271 [ 3 1 70 26]-0.02271 [ 2 1 70 46]-0.02271 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6125 symmetry allowed elements): 0.1947939124. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.086346904257 -53.974330381948 DIIS + 1 -0.099475869345 -53.987459347036 DIIS + 2 -0.103779018467 -53.991762496158 DIIS + 3 -0.106604657859 -53.994588135550 DIIS + 4 -0.107048451179 -53.995031928870 DIIS + 5 -0.107112149410 -53.995095627101 DIIS + 6 -0.107112787841 -53.995096265532 DIIS + 7 -0.107115738226 -53.995099215917 DIIS + 8 -0.107116359983 -53.995099837674 DIIS + 9 -0.107116679864 -53.995100157555 DIIS + 10 -0.107116695807 -53.995100173498 DIIS + 11 -0.107116747555 -53.995100225246 DIIS + 12 -0.107116745223 -53.995100222914 DIIS + 13 -0.107116756891 -53.995100234582 DIIS + 14 -0.107116756832 -53.995100234523 DIIS + 15 -0.107116759054 -53.995100236745 DIIS + 16 -0.107116760208 -53.995100237899 DIIS + 17 -0.107116760172 -53.995100237863 DIIS + 18 -0.107116760105 -53.995100237796 DIIS + 19 -0.107116761329 -53.995100239020 DIIS + 20 -0.107116761237 -53.995100238928 DIIS + 21 -0.107116761216 -53.995100238907 DIIS + 22 -0.107116761278 -53.995100238969 DIIS + 23 -0.107116761261 -53.995100238952 DIIS + 24 -0.107116761269 -53.995100238960 DIIS + 25 -0.107116761278 -53.995100238969 DIIS + 26 -0.107116761271 -53.995100238962 DIIS + 27 -0.107116761274 -53.995100238965 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.88798347769101 a.u. + The correlation energy is -0.10711676127443 a.u. + The total energy is -53.99510023896543 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 639.51/ 170.85 seconds. +--executable xvcc finished with status 0 in 170.90 seconds (walltime). + The final electronic energy is -53.995100238965435 a.u. + This computation required 471.86 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt b/N+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..99de9dc --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1367 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra284 + Sat 16 Mar 2024 03:50:48 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.59 seconds. +--executable xjoda finished with status 0 in 0.64 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 6 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 129200.000000000 2.500000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 19350.0000000000 1.970000000000000E-004 -4.300000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4404.00000000000 1.032000000000000E-003 -2.270000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1248.00000000000 4.325000000000000E-003 -9.580000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 408.000000000000 1.538000000000000E-002 -3.416000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 148.200000000000 4.686700000000000E-002 -1.066700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 58.5000000000000 0.120116000000000 -2.827900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24.5900000000000 0.245695000000000 -6.401999999999999E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 10.8100000000000 0.361379000000000 -0.113932000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.88200000000000 0.287283000000000 -0.146995000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19500000000000 7.017100000000000E-002 -7.251000000000000E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.871500000000000 1.831000000000000E-003 0.366183000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.350400000000000 8.350000000000000E-004 0.547908000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.139700000000000 -6.000000000000000E-006 0.216645000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.180000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 147.000000000000 8.920000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 34.7600000000000 7.082000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.0000000000000 3.281600000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.99500000000000 0.108209000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.58700000000000 0.248094000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.653300000000000 0.374513000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.268600000000000 0.348414000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.106700000000000 0.128340000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 4.64700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.81300000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.707000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.276000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 9.710000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 2.94200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.20400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.493000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.192000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.51100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.942000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.436000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.76800000000000 1.00000000000000 0.000000000000000E+000 + 0.788000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.06/ 0.06 SECONDS. + @TWOEL-I, 97639 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 823377 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 493823 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1898659 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3313498. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 9.72/ 9.84 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 9.80/ 9.95 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 10.00 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.678717570377401 0.1068270327D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.797121759332434 0.1049388376D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852419979403955 0.1327957866D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887146513933267 0.3423072936D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.887950172160188 0.5822398190D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.887981237441167 0.7631361670D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.887983247989077 0.2251964290D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.887983476264687 0.5009910832D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.887983477671874 0.2746983997D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.887983477690547 0.4850835011D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.887983477691144 0.5405926236D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.887983477691215 0.1144025508D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.887983477691165 0.1654856691D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.887983477691222 0.2665949961D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.887983477691009 0.4299900713D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3208210297 -444.1121184425 Ag Ag (1) + 2 2 -1.6128587860 -43.8881187949 Ag Ag (1) + 3 27 -1.1101364967 -30.2083498389 u B2u (2) + 4 47 -1.1101364967 -30.2083498389 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 78 -0.4673247015 -12.7165516235 Au B1u (5) + 6 3 -0.1326177934 -3.6087136211 Ag Ag (1) + 7 28 -0.0907192018 -2.4685949829 u B2u (2) + 8 48 -0.0907192018 -2.4685949829 u B3u (3) + 9 79 -0.0847231464 -2.3054340188 Au B1u (5) + 10 4 0.0542824250 1.4770998795 Ag Ag (1) + 11 98 0.0550752080 1.4986726005 g B3g (6) + 12 109 0.0550752080 1.4986726005 g B2g (7) + 13 67 0.0577555125 1.5716073928 g B1g (4) + 14 5 0.0577555125 1.5716073928 g Ag (1) + 15 49 0.1321385786 3.5956735250 u B3u (3) + 16 29 0.1321385786 3.5956735250 u B2u (2) + 17 80 0.1537458857 4.1836382409 Au B1u (5) + 18 6 0.2537581165 6.9051093990 Ag Ag (1) + 19 81 0.4924731115 13.4008746521 Au B1u (5) + 20 30 0.4936053896 13.4316855060 u B2u (2) + 21 50 0.4936053896 13.4316855060 u B3u (3) + 22 120 0.4970347780 13.5250039060 u Au (8) + 23 82 0.4970347780 13.5250039060 u B1u (5) + 24 31 0.5028433884 13.6830642310 u B2u (2) + 25 51 0.5028433884 13.6830642310 u B3u (3) + 26 7 0.5816181786 15.8266352512 g Ag (1) + 27 68 0.5816181786 15.8266352512 g B1g (4) + 28 110 0.5872169376 15.9789852286 g B2g (7) + 29 99 0.5872169376 15.9789852286 g B3g (6) + 30 8 0.5893728588 16.0376508252 Ag Ag (1) + 31 32 0.9258145366 25.1926943127 u B2u (2) + 32 52 0.9258145366 25.1926943127 u B3u (3) + 33 83 0.9635396627 26.2192471835 Au B1u (5) + 34 9 1.7574102730 47.8215647301 Ag Ag (1) + 35 10 1.7791375536 48.4127940928 Ag Ag (1) + 36 100 1.7805128427 48.4502176120 g B3g (6) + 37 111 1.7805128427 48.4502176120 g B2g (7) + 38 11 1.7846563219 48.5629674119 g Ag (1) + 39 69 1.7846563219 48.5629674119 g B1g (4) + 40 112 1.7915916765 48.7516880054 g B2g (7) + 41 101 1.7915916765 48.7516880054 g B3g (6) + 42 12 1.8013343829 49.0168005243 g Ag (1) + 43 70 1.8013343829 49.0168005243 g B1g (4) + 44 84 1.8841751335 51.2710119493 Au B1u (5) + 45 33 1.8864436534 51.3327415153 u B2u (2) + 46 53 1.8864436534 51.3327415153 u B3u (3) + 47 121 1.8932876618 51.5189764506 u Au (8) + 48 85 1.8932876618 51.5189764506 u B1u (5) + 49 34 1.9047945080 51.8320936547 u B2u (2) + 50 54 1.9047945080 51.8320936547 u B3u (3) + 51 71 2.0118287678 54.7446439354 g B1g (4) + 52 13 2.0118287678 54.7446439354 g Ag (1) + 53 102 2.0228573736 55.0447475561 g B3g (6) + 54 113 2.0228573736 55.0447475561 g B2g (7) + 55 14 2.0272983057 55.1655914637 Ag Ag (1) + 56 55 3.3171516075 90.2642841874 u B3u (3) + 57 35 3.3171516075 90.2642841874 u B2u (2) + 58 86 3.3354817019 90.7630714131 Au B1u (5) + 59 87 4.2818695616 116.5155943085 Au B1u (5) + 60 36 4.2833824966 116.5567633637 u B2u (2) + 61 56 4.2833824966 116.5567633637 u B3u (3) + 62 122 4.2879261573 116.6804026578 u Au (8) + 63 88 4.2879261573 116.6804026578 u B1u (5) + 64 57 4.2955151616 116.8869099619 u B3u (3) + 65 37 4.2955151616 116.8869099619 u B2u (2) + 66 89 4.3061740451 117.1769529279 B1u (5) + 67 123 4.3061740451 117.1769529279 Au (8) + 68 58 4.3199375251 117.5514762597 u B3u (3) + 69 38 4.3199375251 117.5514762597 u B2u (2) + 70 15 5.1489172305 140.1091608530 Ag Ag (1) + 71 103 5.1516593059 140.1837765187 g B3g (6) + 72 114 5.1516593059 140.1837765187 g B2g (7) + 73 16 5.1598916878 140.4077910180 g Ag (1) + 74 72 5.1598916878 140.4077910180 g B1g (4) + 75 104 5.1736278044 140.7815697535 g B3g (6) + 76 115 5.1736278044 140.7815697535 g B2g (7) + 77 17 5.1928739456 141.3052838828 g Ag (1) + 78 73 5.1928739456 141.3052838828 g B1g (4) + 79 90 5.2613377512 143.1682787445 Au B1u (5) + 80 59 5.2651861002 143.2729976454 u B3u (3) + 81 39 5.2651861002 143.2729976454 u B2u (2) + 82 91 5.2767606427 143.5879569589 u B1u (5) + 83 124 5.2767606427 143.5879569589 u Au (8) + 84 40 5.2961527840 144.1156439514 u B2u (2) + 85 60 5.2961527840 144.1156439514 u B3u (3) + 86 18 5.9455824128 161.7875225712 Ag Ag (1) + 87 105 5.9477835336 161.8474181142 g B3g (6) + 88 116 5.9477835336 161.8474181142 g B2g (7) + 89 19 5.9546386121 162.0339542819 g Ag (1) + 90 74 5.9546386121 162.0339542819 g B1g (4) + 91 20 7.3914550264 201.1317166066 Ag Ag (1) + 92 92 11.5694660906 314.8211775235 Au B1u (5) + 93 41 11.5785863235 315.0693516787 u B2u (2) + 94 61 11.5785863235 315.0693516787 u B3u (3) + 95 93 11.8058103881 321.2524328176 Au B1u (5) + 96 62 11.8085435339 321.3268054971 u B3u (3) + 97 42 11.8085435339 321.3268054971 u B2u (2) + 98 125 11.8167489337 321.5500857753 u Au (8) + 99 94 11.8167489337 321.5500857753 u B1u (5) + 100 43 11.8304445211 321.9227616558 u B2u (2) + 101 63 11.8304445211 321.9227616558 u B3u (3) + 102 95 11.8496603431 322.4456507563 B1u (5) + 103 126 11.8496603431 322.4456507563 Au (8) + 104 44 11.8744387949 323.1199067081 u B2u (2) + 105 64 11.8744387949 323.1199067081 u B3u (3) + 106 96 13.8758852427 377.5820333544 Au B1u (5) + 107 45 13.8815571025 377.7363725046 u B2u (2) + 108 65 13.8815571025 377.7363725046 u B3u (3) + 109 97 13.8986136915 378.2005058879 u B1u (5) + 110 127 13.8986136915 378.2005058879 u Au (8) + 111 46 13.9271866247 378.9780149290 u B2u (2) + 112 66 13.9271866247 378.9780149290 u B3u (3) + 113 21 14.0091887263 381.2094055537 Ag Ag (1) + 114 117 14.0133555750 381.3227912732 g B2g (7) + 115 106 14.0133555750 381.3227912732 g B3g (6) + 116 22 14.0258648431 381.6631857622 g Ag (1) + 117 75 14.0258648431 381.6631857622 g B1g (4) + 118 107 14.0467420835 382.2312843547 g B3g (6) + 119 118 14.0467420835 382.2312843547 g B2g (7) + 120 23 14.0760279555 383.0281934467 g Ag (1) + 121 76 14.0760279555 383.0281934467 g B1g (4) + 122 24 16.8199726471 457.6947244779 Ag Ag (1) + 123 108 16.8283656336 457.9231092516 g B3g (6) + 124 119 16.8283656336 457.9231092516 g B2g (7) + 125 25 16.8537915042 458.6149823642 g Ag (1) + 126 77 16.8537915042 458.6149823642 g B1g (4) + 127 26 45.5696140838 1240.0122402241 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2486093971 -442.1471400210 Ag Ag (1) + 2 2 -1.3120186197 -35.7018416874 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 78 -0.3983515030 -10.8396954764 Au B1u (5) + 4 27 -0.3317126600 -9.0263603692 u B2u (2) + 5 47 -0.3317126600 -9.0263603692 u B3u (3) + 6 3 -0.1238071909 -3.3689649392 Ag Ag (1) + 7 79 -0.0809037714 -2.2015035434 Au B1u (5) + 8 28 -0.0730449148 -1.9876531817 u B2u (2) + 9 48 -0.0730449148 -1.9876531817 u B3u (3) + 10 4 0.0582996675 1.5864146034 Ag Ag (1) + 11 109 0.0605871782 1.6486609348 g B2g (7) + 12 98 0.0605871782 1.6486609348 g B3g (6) + 13 5 0.0673922958 1.8338375980 g Ag (1) + 14 67 0.0673922958 1.8338375980 g B1g (4) + 15 80 0.1648594565 4.4860538789 Au B1u (5) + 16 49 0.1856342209 5.0513639569 u B3u (3) + 17 29 0.1856342209 5.0513639569 u B2u (2) + 18 6 0.2808059524 7.6411184320 Ag Ag (1) + 19 81 0.4953556186 13.4793116567 Au B1u (5) + 20 50 0.4968154495 13.5190356759 u B3u (3) + 21 30 0.4968154495 13.5190356759 u B2u (2) + 22 82 0.5012162814 13.6387884005 u B1u (5) + 23 120 0.5012162814 13.6387884005 u Au (8) + 24 31 0.5086648172 13.8414733622 u B2u (2) + 25 51 0.5086648172 13.8414733622 u B3u (3) + 26 7 0.6169288254 16.7874867979 Ag Ag (1) + 27 99 0.6247990615 17.0016468111 g B3g (6) + 28 110 0.6247990615 17.0016468111 g B2g (7) + 29 68 0.6480614268 17.6346479501 g B1g (4) + 30 8 0.6480614268 17.6346479501 g Ag (1) + 31 83 0.9862376919 26.8368919574 Au B1u (5) + 32 32 1.0295935990 28.0166661678 u B2u (2) + 33 52 1.0295935990 28.0166661678 u B3u (3) + 34 9 1.7851545928 48.5765260535 Ag Ag (1) + 35 100 1.7868655376 48.6230832269 g B3g (6) + 36 111 1.7868655376 48.6230832269 g B2g (7) + 37 10 1.7920149695 48.7632063945 g Ag (1) + 38 69 1.7920149695 48.7632063945 g B1g (4) + 39 101 1.8006599501 48.9984482753 g B3g (6) + 40 112 1.8006599501 48.9984482753 g B2g (7) + 41 11 1.8129041976 49.3316311888 g Ag (1) + 42 70 1.8129041976 49.3316311888 g B1g (4) + 43 12 1.8213278471 49.5608503447 Ag Ag (1) + 44 84 1.9040871313 51.8128449575 Au B1u (5) + 45 33 1.9086349745 51.9365980621 u B2u (2) + 46 53 1.9086349745 51.9365980621 u B3u (3) + 47 121 1.9223509908 52.3098298405 u Au (8) + 48 85 1.9223509908 52.3098298405 u B1u (5) + 49 34 1.9455474580 52.9410378027 u B2u (2) + 50 54 1.9455474580 52.9410378027 u B3u (3) + 51 13 2.0850424177 56.7368886331 Ag Ag (1) + 52 102 2.1003714851 57.1540137628 g B3g (6) + 53 113 2.1003714851 57.1540137628 g B2g (7) + 54 14 2.1465325668 58.4101206550 g Ag (1) + 55 71 2.1465325668 58.4101206550 g B1g (4) + 56 86 3.3667288751 91.6133502232 Au B1u (5) + 57 35 3.4350899263 93.4735489976 u B2u (2) + 58 55 3.4350899263 93.4735489976 u B3u (3) + 59 87 4.2910335039 116.7649578572 Au B1u (5) + 60 56 4.2928846316 116.8153296030 u B2u (3) + 61 36 4.2928846316 116.8153296030 u B3u (2) + 62 122 4.2984455595 116.9666501442 u Au (8) + 63 88 4.2984455595 116.9666501442 u B1u (5) + 64 37 4.3077391904 117.2195426969 u B2u (2) + 65 57 4.3077391904 117.2195426969 u B3u (3) + 66 89 4.3208046057 117.5750707231 B1u (5) + 67 123 4.3208046057 117.5750707231 Au (8) + 68 58 4.3376985179 118.0347774449 u B3u (3) + 69 38 4.3376985179 118.0347774449 u B2u (2) + 70 15 5.1709097488 140.7076077022 Ag Ag (1) + 71 114 5.1749147650 140.8165897335 g B2g (7) + 72 103 5.1749147650 140.8165897335 g B3g (6) + 73 16 5.1869616902 141.1444032344 g Ag (1) + 74 72 5.1869616902 141.1444032344 g B1g (4) + 75 104 5.2071563273 141.6939272454 g B3g (6) + 76 115 5.2071563273 141.6939272454 g B2g (7) + 77 17 5.2357056918 142.4707949483 g Ag (1) + 78 73 5.2357056918 142.4707949483 g B1g (4) + 79 90 5.3028154656 144.2969447347 Au B1u (5) + 80 39 5.3113323930 144.5287021110 u B2u (2) + 81 59 5.3113323930 144.5287021110 u B3u (3) + 82 91 5.3370363898 145.2281434239 u B1u (5) + 83 124 5.3370363898 145.2281434239 u Au (8) + 84 40 5.3804902501 146.4105830759 u B2u (2) + 85 60 5.3804902501 146.4105830759 u B3u (3) + 86 18 6.0068333680 163.4542457975 Ag Ag (1) + 87 105 6.0272423423 164.0096022218 g B3g (6) + 88 116 6.0272423423 164.0096022218 g B2g (7) + 89 74 6.0899749059 165.7166420618 g Ag (4) + 90 19 6.0899749059 165.7166420618 g B1g (1) + 91 20 7.4601138903 203.0000192753 Ag Ag (1) + 92 92 11.5946197982 315.5056447067 Au B1u (5) + 93 41 11.6633953664 317.3771230617 u B2u (2) + 94 61 11.6633953664 317.3771230617 u B3u (3) + 95 93 11.8285474801 321.8711405454 Au B1u (5) + 96 62 11.8321306902 321.9686446487 u B3u (3) + 97 42 11.8321306902 321.9686446487 u B2u (2) + 98 125 11.8428916179 322.2614643806 u Au (8) + 99 94 11.8428916179 322.2614643806 u B1u (5) + 100 63 11.8608644926 322.7505311648 u B3u (3) + 101 43 11.8608644926 322.7505311648 u B2u (2) + 102 95 11.8861074459 323.4374268451 B1u (5) + 103 126 11.8861074459 323.4374268451 Au (8) + 104 64 11.9187042651 324.3244313890 u B3u (3) + 105 44 11.9187042651 324.3244313890 u B2u (2) + 106 96 13.9200684680 378.7843200356 Au B1u (5) + 107 45 13.9306493402 379.0722402075 u B2u (2) + 108 65 13.9306493402 379.0722402075 u B3u (3) + 109 97 13.9625314057 379.9397953153 u B1u (5) + 110 127 13.9625314057 379.9397953153 u Au (8) + 111 46 14.0162105482 381.4004790413 u B2u (2) + 112 66 14.0162105482 381.4004790413 u B3u (3) + 113 21 14.0440920845 382.1591742151 Ag Ag (1) + 114 117 14.0503372464 382.3291137104 g B2g (7) + 115 106 14.0503372464 382.3291137104 g B3g (6) + 116 22 14.0691050013 382.8398102844 g Ag (1) + 117 75 14.0691050013 382.8398102844 g B1g (4) + 118 107 14.1004948206 383.6939706941 g B3g (6) + 119 118 14.1004948206 383.6939706941 g B2g (7) + 120 23 14.1446819046 384.8963623772 g Ag (1) + 121 76 14.1446819046 384.8963623772 g B1g (4) + 122 24 16.8616854683 458.8297880482 Ag Ag (1) + 123 108 16.8818547519 459.3786221558 g B3g (6) + 124 119 16.8818547519 459.3786221558 g B2g (7) + 125 25 16.9433035710 461.0507295318 g Ag (1) + 126 77 16.9433035710 461.0507295318 g B1g (4) + 127 26 45.5970905551 1240.7599130185 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.54/ 0.91 seconds. +--executable xvscf finished with status 0 in 0.94 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97639 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 493823 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 823377 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041621 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1898659 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287664 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6128588 1 64 13.8815571 3 + 2 -1.1101365 2 65 13.9271866 3 + 3 -1.1101365 3 66 0.0577555 4 + 4 -0.1326178 1 67 0.5816182 4 + 5 0.0542824 1 68 1.7846563 4 + 6 0.0577555 1 69 1.8013344 4 + 7 0.2537581 1 70 2.0118288 4 + 8 0.5816182 1 71 5.1598917 4 + 9 0.5893729 1 72 5.1928739 4 + 10 1.7574103 1 73 5.9546386 4 + 11 1.7791376 1 74 14.0258648 4 + 12 1.7846563 1 75 14.0760280 4 + 13 1.8013344 1 76 16.8537915 4 + 14 2.0118288 1 77 -0.4673247 5 + 15 2.0272983 1 78 -0.0847231 5 + 16 5.1489172 1 79 0.1537459 5 + 17 5.1598917 1 80 0.4924731 5 + 18 5.1928739 1 81 0.4970348 5 + 19 5.9455824 1 82 0.9635397 5 + 20 5.9546386 1 83 1.8841751 5 + 21 7.3914550 1 84 1.8932877 5 + 22 14.0091887 1 85 3.3354817 5 + 23 14.0258648 1 86 4.2818696 5 + 24 14.0760280 1 87 4.2879262 5 + 25 16.8199726 1 88 4.3061740 5 + 26 16.8537915 1 89 5.2613378 5 + 27 45.5696141 1 90 5.2767606 5 + 28 -0.0907192 2 91 11.5694661 5 + 29 0.1321386 2 92 11.8058104 5 + 30 0.4936054 2 93 11.8167489 5 + 31 0.5028434 2 94 11.8496603 5 + 32 0.9258145 2 95 13.8758852 5 + 33 1.8864437 2 96 13.8986137 5 + 34 1.9047945 2 97 0.0550752 6 + 35 3.3171516 2 98 0.5872169 6 + 36 4.2833825 2 99 1.7805128 6 + 37 4.2955152 2 100 1.7915917 6 + 38 4.3199375 2 101 2.0228574 6 + 39 5.2651861 2 102 5.1516593 6 + 40 5.2961528 2 103 5.1736278 6 + 41 11.5785863 2 104 5.9477835 6 + 42 11.8085435 2 105 14.0133556 6 + 43 11.8304445 2 106 14.0467421 6 + 44 11.8744388 2 107 16.8283656 6 + 45 13.8815571 2 108 0.0550752 7 + 46 13.9271866 2 109 0.5872169 7 + 47 -0.0907192 3 110 1.7805128 7 + 48 0.1321386 3 111 1.7915917 7 + 49 0.4936054 3 112 2.0228574 7 + 50 0.5028434 3 113 5.1516593 7 + 51 0.9258145 3 114 5.1736278 7 + 52 1.8864437 3 115 5.9477835 7 + 53 1.9047945 3 116 14.0133556 7 + 54 3.3171516 3 117 14.0467421 7 + 55 4.2833825 3 118 16.8283656 7 + 56 4.2955152 3 119 0.4970348 8 + 57 4.3199375 3 120 1.8932877 8 + 58 5.2651861 3 121 4.2879262 8 + 59 5.2961528 3 122 4.3061740 8 + 60 11.5785863 3 123 5.2767606 8 + 61 11.8085435 3 124 11.8167489 8 + 62 11.8304445 3 125 11.8496603 8 + 63 11.8744388 3 126 13.8986137 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3120186 1 64 13.9306493 3 + 2 -0.1238072 1 65 14.0162105 3 + 3 0.0582997 1 66 0.0673923 4 + 4 0.0673923 1 67 0.6480614 4 + 5 0.2808060 1 68 1.7920150 4 + 6 0.6169288 1 69 1.8129042 4 + 7 0.6480614 1 70 2.1465326 4 + 8 1.7851546 1 71 5.1869617 4 + 9 1.7920150 1 72 5.2357057 4 + 10 1.8129042 1 73 6.0899749 4 + 11 1.8213278 1 74 14.0691050 4 + 12 2.0850424 1 75 14.1446819 4 + 13 2.1465326 1 76 16.9433036 4 + 14 5.1709097 1 77 -0.3983515 5 + 15 5.1869617 1 78 -0.0809038 5 + 16 5.2357057 1 79 0.1648595 5 + 17 6.0068334 1 80 0.4953556 5 + 18 6.0899749 1 81 0.5012163 5 + 19 7.4601139 1 82 0.9862377 5 + 20 14.0440921 1 83 1.9040871 5 + 21 14.0691050 1 84 1.9223510 5 + 22 14.1446819 1 85 3.3667289 5 + 23 16.8616855 1 86 4.2910335 5 + 24 16.9433036 1 87 4.2984456 5 + 25 45.5970906 1 88 4.3208046 5 + 26 -0.3317127 2 89 5.3028155 5 + 27 -0.0730449 2 90 5.3370364 5 + 28 0.1856342 2 91 11.5946198 5 + 29 0.4968154 2 92 11.8285475 5 + 30 0.5086648 2 93 11.8428916 5 + 31 1.0295936 2 94 11.8861074 5 + 32 1.9086350 2 95 13.9200685 5 + 33 1.9455475 2 96 13.9625314 5 + 34 3.4350899 2 97 0.0605872 6 + 35 4.2928846 2 98 0.6247991 6 + 36 4.3077392 2 99 1.7868655 6 + 37 4.3376985 2 100 1.8006600 6 + 38 5.3113324 2 101 2.1003715 6 + 39 5.3804903 2 102 5.1749148 6 + 40 11.6633954 2 103 5.2071563 6 + 41 11.8321307 2 104 6.0272423 6 + 42 11.8608645 2 105 14.0503372 6 + 43 11.9187043 2 106 14.1004948 6 + 44 13.9306493 2 107 16.8818548 6 + 45 14.0162105 2 108 0.0605872 7 + 46 -0.3317127 3 109 0.6247991 7 + 47 -0.0730449 3 110 1.7868655 7 + 48 0.1856342 3 111 1.8006600 7 + 49 0.4968154 3 112 2.1003715 7 + 50 0.5086648 3 113 5.1749148 7 + 51 1.0295936 3 114 5.2071563 7 + 52 1.9086350 3 115 6.0272423 7 + 53 1.9455475 3 116 14.0503372 7 + 54 3.4350899 3 117 14.1004948 7 + 55 4.2928846 3 118 16.8818548 7 + 56 4.3077392 3 119 0.5012163 8 + 57 4.3376985 3 120 1.9223510 8 + 58 5.3113324 3 121 4.2984456 8 + 59 5.3804903 3 122 4.3208046 8 + 60 11.6633954 3 123 5.3370364 8 + 61 11.8321307 3 124 11.8428916 8 + 62 11.8608645 3 125 11.8861074 8 + 63 11.9187043 3 126 13.9625314 8 +------------------------------------------------------------------------ + -1.61285878596331 -1.11013649673310 -1.11013649673310 + -0.132617793371224 5.428242503287029E-002 5.775551245181173E-002 + 0.253758116503690 0.581618178633098 0.589372858757059 + 1.75741027301429 1.77913755361649 1.78465632187875 + 1.80133438288395 2.01182876778862 2.02729830574297 + 5.14891723046493 5.15989168775723 5.19287394564493 + 5.94558241280585 5.95463861208611 7.39145502637579 + 14.0091887262759 14.0258648430995 14.0760279555157 + 16.8199726471068 16.8537915041905 45.5696140837905 + -9.071920183512866E-002 0.132138578628849 0.493605389646519 + 0.502843388365521 0.925814536600758 1.88644365340376 + 1.90479450797351 3.31715160749136 4.28338249659509 + 4.29551516156547 4.31993752510535 5.26518610021847 + 5.29615278403743 11.5785863234968 11.8085435339203 + 11.8304445210882 11.8744387949105 13.8815571024805 + 13.9271866247339 -9.071920183512855E-002 0.132138578628847 + 0.493605389646525 0.502843388365523 0.925814536600760 + 1.88644365340376 1.90479450797351 3.31715160749133 + 4.28338249659510 4.29551516156546 4.31993752510534 + 5.26518610021845 5.29615278403745 11.5785863234972 + 11.8085435339203 11.8304445210882 11.8744387949105 + 13.8815571024805 13.9271866247339 5.775551245181069E-002 + 0.581618178633099 1.78465632187875 1.80133438288397 + 2.01182876778862 5.15989168775725 5.19287394564495 + 5.95463861208612 14.0258648430995 14.0760279555157 + 16.8537915041905 -0.467324701451486 -8.472314637171405E-002 + 0.153745885662932 0.492473111532713 0.497034777952065 + 0.963539662725320 1.88417513345894 1.89328766175836 + 3.33548170186535 4.28186956156310 4.28792615732237 + 4.30617404508494 5.26133775119039 5.27676064271174 + 11.5694660905582 11.8058103880746 11.8167489336595 + 11.8496603431172 13.8758852427333 13.8986136915005 + 5.507520799008244E-002 0.587216937621566 1.78051284272349 + 1.79159167649764 2.02285737358504 5.15165930588834 + 5.17362780436504 5.94778353364519 14.0133555750495 + 14.0467420834860 16.8283656336129 5.507520799008635E-002 + 0.587216937621566 1.78051284272349 1.79159167649764 + 2.02285737358506 5.15165930588834 5.17362780436505 + 5.94778353364520 14.0133555750495 14.0467420834860 + 16.8283656336129 0.497034777952061 1.89328766175835 + 4.28792615732234 4.30617404508495 5.27676064271176 + 11.8167489336595 11.8496603431172 13.8986136915005 + -1.31201861965612 -0.123807190897968 5.829966746145798E-002 + 6.739229575517669E-002 0.280805952410345 0.616928825378516 + 0.648061426752560 1.78515459282112 1.79201496953215 + 1.81290419761596 1.82132784710683 2.08504241769298 + 2.14653256677056 5.17090974883001 5.18696169024541 + 5.23570569176991 6.00683336803436 6.08997490593537 + 7.46011389025077 14.0440920844590 14.0691050012676 + 14.1446819046040 16.8616854683016 16.9433035709517 + 45.5970905550699 -0.331712659973649 -7.304491478605848E-002 + 0.185634220892589 0.496815449519313 0.508664817174686 + 1.02959359897061 1.90863497451247 1.94554745800629 + 3.43508992628556 4.29288463162194 4.30773919038926 + 4.33769851792778 5.31133239300690 5.38049025011615 + 11.6633953664306 11.8321306901537 11.8608644926432 + 11.9187042651039 13.9306493402144 14.0162105481667 + -0.331712659973648 -7.304491478605300E-002 0.185634220892585 + 0.496815449519308 0.508664817174691 1.02959359897065 + 1.90863497451247 1.94554745800630 3.43508992628561 + 4.29288463162194 4.30773919038926 4.33769851792777 + 5.31133239300691 5.38049025011616 11.6633953664308 + 11.8321306901537 11.8608644926432 11.9187042651039 + 13.9306493402144 14.0162105481667 6.739229575517829E-002 + 0.648061426752560 1.79201496953215 1.81290419761599 + 2.14653256677057 5.18696169024543 5.23570569176994 + 6.08997490593537 14.0691050012676 14.1446819046040 + 16.9433035709518 -0.398351503010162 -8.090377144812867E-002 + 0.164859456536792 0.495355618585790 0.501216281435616 + 0.986237691885727 1.90408713132368 1.92235099081790 + 3.36672887506255 4.29103350391272 4.29844555952116 + 4.32080460573216 5.30281546562795 5.33703638984725 + 11.5946197982221 11.8285474800728 11.8428916179458 + 11.8861074459402 13.9200684679501 13.9625314057099 + 6.058717818863186E-002 0.624799061526137 1.78686553756471 + 1.80065995010268 2.10037148507529 5.17491476502727 + 5.20715632728234 6.02724234232905 14.0503372463745 + 14.1004948206365 16.8818547518541 6.058717818863051E-002 + 0.624799061526140 1.78686553756471 1.80065995010268 + 2.10037148507530 5.17491476502727 5.20715632728235 + 6.02724234232907 14.0503372463745 14.1004948206366 + 16.8818547518541 0.501216281435617 1.92235099081790 + 4.29844555952113 4.32080460573217 5.33703638984728 + 11.8428916179457 11.8861074459402 13.9625314057099 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.38/ 392.79 seconds. +--executable xvtran finished with status 0 in 392.82 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3664085 + PPPH 357004 + PPHH 9076 + PHPH 6224 + PHHH 343 + HHHH 9 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3907970 + PPPH 126417 + PPHH 1164 + PHPH 1164 + PHHH 24 + HHHH 1 + + TOTAL 4036740 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7560252 + PPPH1H 368943 + PPPH2H 122396 + PPHH 6125 + PHPH1P 1124 + PHPH2P 6453 + PHHH1P 62 + PHHH2P 123 + HHHH 3 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.887983477691 a.u. + E2(AA) = -0.014536335158 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.067654004562 a.u. + E2(SINGLE) = -0.004098710157 a.u. + E2(TOT) = -0.082190339721 a.u. + Total MP2 energy = -53.974272527569 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 67 8]-0.01192 [ 3 2 51 32]-0.01163 [ 3 2 70 14]-0.01138 +[ 2 1 98 77] 0.01087 [ 3 1 109 77] 0.01087 [ 3 2 70 8] 0.00990 +[ 3 2 67 14] 0.00990 [ 2 1 101 77]-0.00982 [ 3 1 112 77]-0.00982 +[ 3 2 48 32]-0.00896 [ 3 2 51 29]-0.00896 [ 3 2 48 29]-0.00782 +[ 2 1 32 10] 0.00675 [ 3 1 51 10] 0.00675 [ 3 2 54 32]-0.00673 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2852 symmetry allowed elements): 0.0526934765. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 77 77]-0.06316 [ 2 1 98 77] 0.02053 [ 3 1 109 77] 0.02053 +[ 2 1 8 26] 0.02003 [ 2 1 67 46] 0.02003 [ 3 1 67 26] 0.02003 +[ 3 1 8 46]-0.02003 [ 2 1 101 77]-0.01913 [ 3 1 112 77]-0.01913 +[ 2 1 14 26]-0.01822 [ 2 1 70 46]-0.01822 [ 3 1 70 26]-0.01822 +[ 3 1 14 46] 0.01822 [ 1 1 77 79]-0.01669 [ 1 1 79 77]-0.01389 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6125 symmetry allowed elements): 0.1302978621. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.43/ 78.00 seconds. +--executable xintprc finished with status 0 in 78.05 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.086346904257 a.u. + The total correlation energy is -0.098289813674 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.25865677E-01. + Largest element of DIIS residual : -0.25865677E-01. + The total correlation energy is -0.102060836772 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13250914E-01. + Largest element of DIIS residual : -0.52233904E-02. + The total correlation energy is -0.104432576491 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28649603E-02. + Largest element of DIIS residual : -0.43691511E-03. + The total correlation energy is -0.104791461772 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.32283049E-03. + Largest element of DIIS residual : -0.92601990E-04. + The total correlation energy is -0.104815497627 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.22346789E-04. + Largest element of DIIS residual : -0.15403752E-04. + The total correlation energy is -0.104812594117 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.71984472E-05. + Largest element of DIIS residual : 0.55279368E-05. + The total correlation energy is -0.104813209279 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18212757E-05. + Largest element of DIIS residual : -0.12606271E-05. + The total correlation energy is -0.104813231937 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.65981841E-06. + Largest element of DIIS residual : -0.30930498E-06. + The total correlation energy is -0.104813201346 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.18082833E-06. + Largest element of DIIS residual : 0.84626515E-07. + The total correlation energy is -0.104813185633 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.41076241E-07. + Largest element of DIIS residual : 0.22781537E-07. + The total correlation energy is -0.104813182170 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.14273423E-07. + Largest element of DIIS residual : 0.91953835E-08. + The total correlation energy is -0.104813181348 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.46096303E-08. + Largest element of DIIS residual : 0.22043310E-08. + The total correlation energy is -0.104813181005 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.13428194E-08. + Largest element of DIIS residual : 0.69741090E-09. + The total correlation energy is -0.104813180860 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.36411593E-09. + Largest element of DIIS residual : 0.13039761E-09. + The total correlation energy is -0.104813180806 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.65637204E-10. + Largest element of DIIS residual : 0.45836332E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.104813180796 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01748 [ 1 4 ]-0.01376 [ 1 10 ]-0.01052 +[ 1 9 ]-0.01049 [ 1 15 ] 0.01030 [ 1 5 ] 0.00442 +[ 1 19 ]-0.00390 [ 2 32 ] 0.00161 [ 3 51 ] 0.00161 +[ 2 35 ] 0.00070 [ 3 54 ] 0.00070 [ 1 21 ] 0.00052 +[ 3 48 ] 0.00049 [ 2 29 ] 0.00049 [ 1 25 ] 0.00033 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 62 symmetry allowed elements): 0.0293899196. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 51 32]-0.01427 [ 3 2 67 8]-0.01227 [ 3 2 70 14]-0.01192 +[ 3 2 51 29]-0.01116 [ 3 2 48 32]-0.01116 [ 3 1 109 77] 0.01100 +[ 2 1 98 77] 0.01100 [ 3 2 70 8] 0.01039 [ 3 2 67 14] 0.01039 +[ 3 2 48 29]-0.00960 [ 2 1 101 77]-0.00918 [ 3 1 112 77]-0.00918 +[ 2 1 32 10] 0.00805 [ 3 1 51 10] 0.00805 [ 3 2 54 32]-0.00797 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2852 symmetry allowed elements): 0.0580381343. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ] 0.02362 [ 1 12 ]-0.02043 [ 1 5 ]-0.01193 +[ 1 3 ]-0.01125 [ 1 2 ] 0.01060 [ 1 17 ] 0.00664 +[ 1 11 ] 0.00450 [ 1 23 ]-0.00058 [ 1 19 ] 0.00048 +[ 1 14 ]-0.00039 [ 1 8 ] 0.00033 [ 1 20 ]-0.00010 +[ 1 25 ]-0.00009 [ 1 10 ]-0.00000 [ 1 22 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 24 symmetry allowed elements): 0.0377086785. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 77 77]-0.11703 [ 1 1 77 79]-0.02935 [ 3 1 109 77] 0.02765 +[ 2 1 98 77] 0.02765 [ 2 1 8 26] 0.02664 [ 3 1 67 26] 0.02664 +[ 2 1 67 46] 0.02664 [ 3 1 8 46]-0.02664 [ 1 1 79 77]-0.02525 +[ 2 1 101 77]-0.02375 [ 3 1 112 77]-0.02375 [ 1 1 77 78]-0.02247 +[ 2 1 14 26]-0.02230 [ 3 1 70 26]-0.02230 [ 2 1 70 46]-0.02230 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6125 symmetry allowed elements): 0.1888916951. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.086346904257 -53.974330381948 DIIS + 1 -0.098289813674 -53.986273291365 DIIS + 2 -0.102060836772 -53.990044314463 DIIS + 3 -0.104432576491 -53.992416054182 DIIS + 4 -0.104791461772 -53.992774939463 DIIS + 5 -0.104815497627 -53.992798975318 DIIS + 6 -0.104812594117 -53.992796071808 DIIS + 7 -0.104813209279 -53.992796686970 DIIS + 8 -0.104813231937 -53.992796709628 DIIS + 9 -0.104813201346 -53.992796679037 DIIS + 10 -0.104813185633 -53.992796663324 DIIS + 11 -0.104813182170 -53.992796659861 DIIS + 12 -0.104813181348 -53.992796659039 DIIS + 13 -0.104813181005 -53.992796658696 DIIS + 14 -0.104813180860 -53.992796658551 DIIS + 15 -0.104813180796 -53.992796658487 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000029645149603 + @TRPS2-I, E4ST B 0.000007243460018 + E(CCSD) = -53.992796658487 + E(CCSD(T)) = -53.994807026791 + @CHECKOUT-I, Total execution time (CPU/WALL): 3.30/ 1.66 seconds. +--executable xvcc finished with status 0 in 1.70 seconds (walltime). + The final electronic energy is -53.994807026791435 a.u. + This computation required 484.25 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt b/N+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..c8cebc5 --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt @@ -0,0 +1,1700 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra284 + Sat 16 Mar 2024 05:32:30 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.42 seconds. +--executable xjoda finished with status 0 in 0.48 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482600000000 -0.105965400000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988400000000000E-002 0.134667300000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246600000000000E-003 0.433940000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040100000000000E-003 0.452949000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265000000000000E-004 0.134021600000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264700000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936500000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947920000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.12/ 0.12 SECONDS. + @TWOEL-I, 480616 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112139 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362312 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108732 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063799. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 64.02/ 64.03 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.17/ 64.19 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 64.23 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.37/ 0.13 seconds. +--executable xvmol2ja finished with status 0 in 0.18 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.671045006616175 0.1074440621D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.792165628169251 0.1056223802D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852271967863665 0.1320865105D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887213021236697 0.3281178883D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.888026800932650 0.5564016253D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.888056471136807 0.7632935203D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.888058245637680 0.2282167452D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.888058515708565 0.5805290147D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.888058516084875 0.2040699492D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.888058516094851 0.6127394016D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.888058516095683 0.1196869052D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.888058516095711 0.3848345190D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.888058516095846 0.3123783676D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.888058516095917 0.2222359519D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.888058516095462 0.4551308218D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3207458555 -444.1100728482 Ag Ag (1) + 2 2 -1.6128413519 -43.8876443887 Ag Ag (1) + 3 41 -1.1101374621 -30.2083761080 u B2u (2) + 4 67 -1.1101374621 -30.2083761080 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 113 -0.4673035337 -12.7159756192 Au B1u (5) + 6 3 -0.1366531274 -3.7185206422 Ag Ag (1) + 7 42 -0.0939303669 -2.5559752269 u B2u (2) + 8 68 -0.0939303669 -2.5559752269 u B3u (3) + 9 114 -0.0888050871 -2.4165092741 Au B1u (5) + 10 4 0.0357397889 0.9725290995 Ag Ag (1) + 11 139 0.0365394402 0.9942887155 g B3g (6) + 12 159 0.0365394402 0.9942887155 g B2g (7) + 13 5 0.0391454748 1.0652025237 g Ag (1) + 14 93 0.0391454748 1.0652025237 g B1g (4) + 15 43 0.0725554852 1.9743351246 u B2u (2) + 16 69 0.0725554852 1.9743351246 u B3u (3) + 17 115 0.0879910795 2.3943589992 Au B1u (5) + 18 6 0.1651689607 4.4944759150 Ag Ag (1) + 19 116 0.3571269167 9.7179174539 Au B1u (5) + 20 44 0.3580032396 9.7417634124 u B2u (2) + 21 70 0.3580032396 9.7417634124 u B3u (3) + 22 117 0.3606481594 9.8137353372 u B1u (5) + 23 179 0.3606481594 9.8137353372 u Au (8) + 24 71 0.3651161702 9.9353160927 u B3u (3) + 25 45 0.3651161702 9.9353160927 u B2u (2) + 26 7 0.4774453923 12.9919496231 g Ag (1) + 27 94 0.4774453923 12.9919496231 g B1g (4) + 28 160 0.4807938843 13.0830667207 g B2g (7) + 29 140 0.4807938843 13.0830667207 g B3g (6) + 30 8 0.4821001744 13.1186126829 Ag Ag (1) + 31 46 0.5970306800 16.2460307362 u B2u (2) + 32 72 0.5970306800 16.2460307362 u B3u (3) + 33 118 0.6283148729 17.0973169036 Au B1u (5) + 34 9 1.1681972098 31.7882621628 Ag Ag (1) + 35 10 1.2963514266 35.2755156915 Ag Ag (1) + 36 161 1.2973813500 35.3035413319 g B2g (7) + 37 141 1.2973813500 35.3035413319 g B3g (6) + 38 95 1.3004806770 35.3878783057 g B1g (4) + 39 11 1.3004806770 35.3878783057 g Ag (1) + 40 162 1.3056723158 35.5291499791 g B2g (7) + 41 142 1.3056723158 35.5291499791 g B3g (6) + 42 12 1.3129793098 35.7279833950 g Ag (1) + 43 96 1.3129793098 35.7279833950 g B1g (4) + 44 119 1.4230895970 38.7242366368 Au B1u (5) + 45 47 1.4250217305 38.7768126608 u B2u (2) + 46 73 1.4250217305 38.7768126608 u B3u (3) + 47 180 1.4308261438 38.9347587774 u Au (8) + 48 120 1.4308261438 38.9347587774 u B1u (5) + 49 74 1.4405407934 39.1991078334 u B3u (3) + 50 48 1.4405407934 39.1991078334 u B2u (2) + 51 13 1.5676287923 42.6573480968 g Ag (1) + 52 97 1.5676287923 42.6573480968 g B1g (4) + 53 163 1.5775359600 42.9269358344 g B2g (7) + 54 143 1.5775359600 42.9269358344 g B3g (6) + 55 14 1.5812203167 43.0271922781 Ag Ag (1) + 56 75 2.0308955771 55.2634781945 u B3u (3) + 57 49 2.0308955771 55.2634781945 u B2u (2) + 58 121 2.0553758872 55.9296212990 Au B1u (5) + 59 122 3.0491435764 82.9714148991 Au B1u (5) + 60 50 3.0502431421 83.0013356028 u B2u (2) + 61 76 3.0502431421 83.0013356028 u B3u (3) + 62 123 3.0535457800 83.0912049495 u B1u (5) + 63 181 3.0535457800 83.0912049495 u Au (8) + 64 51 3.0590633709 83.2413462306 u B2u (2) + 65 77 3.0590633709 83.2413462306 u B3u (3) + 66 124 3.0668159205 83.4523038304 B1u (5) + 67 182 3.0668159205 83.4523038304 Au (8) + 68 52 3.0768318801 83.7248519477 u B2u (2) + 69 78 3.0768318801 83.7248519477 u B3u (3) + 70 125 3.7386542264 101.7339535546 Au B1u (5) + 71 53 3.7417949765 101.8194177100 u B2u (2) + 72 79 3.7417949765 101.8194177100 u B3u (3) + 73 126 3.7512223355 102.0759491895 u B1u (5) + 74 183 3.7512223355 102.0759491895 u Au (8) + 75 80 3.7669617059 102.5042392328 u B3u (3) + 76 54 3.7669617059 102.5042392328 u B2u (2) + 77 15 3.8827466513 105.6549077732 Ag Ag (1) + 78 144 3.8850289073 105.7170111175 g B3g (6) + 79 164 3.8850289073 105.7170111175 g B2g (7) + 80 16 3.8918767221 105.9033496304 g Ag (1) + 81 98 3.8918767221 105.9033496304 g B1g (4) + 82 145 3.9032844943 106.2137708936 g B3g (6) + 83 165 3.9032844943 106.2137708936 g B2g (7) + 84 17 3.9192070097 106.6470445643 g Ag (1) + 85 99 3.9192070097 106.6470445643 g B1g (4) + 86 18 4.2282822818 115.0574102926 Ag Ag (1) + 87 166 4.2353684385 115.2502344205 g B2g (7) + 88 146 4.2353684385 115.2502344205 g B3g (6) + 89 19 4.2370727905 115.2966121954 g Ag (1) + 90 100 4.2370727905 115.2966121954 g B1g (4) + 91 20 4.2469840753 115.5663119678 Ag Ag (1) + 92 127 5.6717708771 154.3367318935 Au B1u (5) + 93 55 5.6762178674 154.4577406504 u B2u (2) + 94 81 5.6762178674 154.4577406504 u B3u (3) + 95 21 6.7318671701 183.1834185633 Ag Ag (1) + 96 167 6.7331285725 183.2177430669 g B2g (7) + 97 147 6.7331285725 183.2177430669 g B3g (6) + 98 22 6.7369155253 183.3207912931 g Ag (1) + 99 101 6.7369155253 183.3207912931 g B1g (4) + 100 168 6.7432362947 183.4927881708 g B2g (7) + 101 148 6.7432362947 183.4927881708 g B3g (6) + 102 23 6.7521047541 183.7341112205 g Ag (1) + 103 102 6.7521047541 183.7341112205 g B1g (4) + 104 169 6.7635405341 184.0452946145 XXXX XXXX (7) + 105 149 6.7635405341 184.0452946145 XXXX XXXX (6) + 106 24 6.7775692388 184.4270350770 XXXX XXXX (1) + 107 103 6.7775692388 184.4270350770 XXXX XXXX (4) + 108 128 7.8459151363 213.4982048987 Au B1u (5) + 109 56 7.8480719414 213.5568945476 u B2u (2) + 110 82 7.8480719414 213.5568945476 u B3u (3) + 111 129 7.8545483747 213.7331272572 u B1u (5) + 112 184 7.8545483747 213.7331272572 u Au (8) + 113 83 7.8653625247 214.0273952386 u B3u (3) + 114 57 7.8653625247 214.0273952386 u B2u (2) + 115 130 7.8805446524 214.4405219386 B1u (5) + 116 185 7.8805446524 214.4405219386 Au (8) + 117 58 7.9001373636 214.9736667137 u B2u (2) + 118 84 7.9001373636 214.9736667137 u B3u (3) + 119 131 8.7713060725 238.6793724573 Au B1u (5) + 120 85 8.7764124244 238.8183233572 u B3u (3) + 121 59 8.7764124244 238.8183233572 u B2u (2) + 122 186 8.7917548612 239.2358122860 u Au (8) + 123 132 8.7917548612 239.2358122860 u B1u (5) + 124 60 8.8174107484 239.9339444695 u B2u (2) + 125 86 8.8174107484 239.9339444695 u B3u (3) + 126 25 9.6178841401 261.7159328331 Ag Ag (1) + 127 170 9.6216124702 261.8173858529 g B2g (7) + 128 150 9.6216124702 261.8173858529 g B3g (6) + 129 26 9.6327933423 262.1216328495 g Ag (1) + 130 104 9.6327933423 262.1216328495 g B1g (4) + 131 171 9.6514128031 262.6282941361 g B2g (7) + 132 151 9.6514128031 262.6282941361 g B3g (6) + 133 27 9.6774431831 263.3366167863 g Ag (1) + 134 105 9.6774431831 263.3366167863 g B1g (4) + 135 28 10.7935167423 293.7065223103 Ag Ag (1) + 136 172 10.8010058983 293.9103126035 g B2g (7) + 137 152 10.8010058983 293.9103126035 g B3g (6) + 138 29 10.8238136387 294.5309427729 g Ag (1) + 139 106 10.8238136387 294.5309427729 g B1g (4) + 140 30 14.2773294418 388.5058853703 Ag Ag (1) + 141 31 16.7180952780 454.9225003280 Ag Ag (1) + 142 153 16.7202483881 454.9810894324 g B3g (6) + 143 173 16.7202483881 454.9810894324 g B2g (7) + 144 32 16.7267111136 455.1569491331 g Ag (1) + 145 107 16.7267111136 455.1569491331 g B1g (4) + 146 154 16.7374936619 455.4503571878 g B3g (6) + 147 174 16.7374936619 455.4503571878 g B2g (7) + 148 33 16.7526131187 455.8617785244 g Ag (1) + 149 108 16.7526131187 455.8617785244 g B1g (4) + 150 155 16.7720935605 456.3918682959 XXXX XXXX (6) + 151 175 16.7720935605 456.3918682959 XXXX XXXX (7) + 152 34 16.7959662160 457.0414762776 XXXX XXXX (1) + 153 109 16.7959662160 457.0414762776 XXXX XXXX (4) + 154 133 17.4544527224 474.9598050655 Au B1u (5) + 155 61 17.4757391809 475.5390390489 u B2u (2) + 156 87 17.4757391809 475.5390390489 u B3u (3) + 157 134 19.5950042446 533.2071732247 Au B1u (5) + 158 88 19.5982277954 533.2948905001 u B3u (3) + 159 62 19.5982277954 533.2948905001 u B2u (2) + 160 135 19.6079016928 533.5581306314 u B1u (5) + 161 187 19.6079016928 533.5581306315 u Au (8) + 162 63 19.6240359886 533.9971671399 u B2u (2) + 163 89 19.6240359886 533.9971671399 u B3u (3) + 164 136 19.6466484260 534.6124828462 B1u (5) + 165 188 19.6466484260 534.6124828462 Au (8) + 166 90 19.6757657302 535.4048049723 u B3u (3) + 167 64 19.6757657302 535.4048049723 u B2u (2) + 168 137 20.2525868977 551.1009069162 Au B1u (5) + 169 65 20.2589943846 551.2752634981 u B2u (2) + 170 91 20.2589943846 551.2752634981 u B3u (3) + 171 138 20.2782581109 551.7994561402 u B1u (5) + 172 189 20.2782581109 551.7994561402 u Au (8) + 173 92 20.3105104782 552.6770876728 u B2u (3) + 174 66 20.3105104782 552.6770876728 u B3u (2) + 175 35 23.2651054078 633.0757030924 Ag Ag (1) + 176 156 23.2697192826 633.2012530089 g B3g (6) + 177 176 23.2697192826 633.2012530089 g B2g (7) + 178 36 23.2835667639 633.5780621319 g Ag (1) + 179 110 23.2835667639 633.5780621319 g B1g (4) + 180 177 23.3066653223 634.2066058595 g B2g (7) + 181 157 23.3066653223 634.2066058595 g B3g (6) + 182 37 23.3390437834 635.0876685806 g Ag (1) + 183 111 23.3390437834 635.0876685806 g B1g (4) + 184 38 27.3863601876 745.2207469960 Ag Ag (1) + 185 158 27.3969607116 745.5092019175 g B3g (6) + 186 178 27.3969607116 745.5092019175 g B2g (7) + 187 39 27.4289630787 746.3800305998 g Ag (1) + 188 112 27.4289630787 746.3800305998 g B1g (4) + 189 40 74.1425424612 2017.5211491623 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2485565034 -442.1457007097 Ag Ag (1) + 2 2 -1.3119983829 -35.7012910178 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 113 -0.3983313662 -10.8391475248 Au B1u (5) + 4 41 -0.3316994441 -9.0260007461 u B2u (2) + 5 67 -0.3316994441 -9.0260007461 u B3u (3) + 6 3 -0.1286658770 -3.5011765095 Ag Ag (1) + 7 114 -0.0855214111 -2.3271559053 Au B1u (5) + 8 68 -0.0787665636 -2.1433471615 u B3u (3) + 9 42 -0.0787665636 -2.1433471615 u B2u (2) + 10 4 0.0388586942 1.0573988273 Ag Ag (1) + 11 159 0.0408235970 1.1108665510 g B2g (7) + 12 139 0.0408235970 1.1108665510 g B3g (6) + 13 5 0.0465994203 1.2680346922 g Ag (1) + 14 93 0.0465994203 1.2680346922 g B1g (4) + 15 115 0.0961590419 2.6166205558 Au B1u (5) + 16 69 0.1116839730 3.0390754099 u B3u (3) + 17 43 0.1116839730 3.0390754099 u B2u (2) + 18 6 0.1852140575 5.0399307297 Ag Ag (1) + 19 116 0.3586526572 9.7594349631 Au B1u (5) + 20 70 0.3597026903 9.7880078168 u B3u (3) + 21 44 0.3597026903 9.7880078168 u B2u (2) + 22 117 0.3628602977 9.8739306807 u B1u (5) + 23 179 0.3628602977 9.8739306807 u Au (8) + 24 71 0.3681866452 10.0188679655 u B3u (3) + 25 45 0.3681866452 10.0188679655 u B2u (2) + 26 7 0.5032485193 13.6940884052 Ag Ag (1) + 27 160 0.5097026092 13.8697131192 g B2g (7) + 28 140 0.5097026092 13.8697131192 g B3g (6) + 29 8 0.5286200509 14.3844828780 g Ag (1) + 30 94 0.5286200509 14.3844828780 g B1g (4) + 31 118 0.6452275447 17.5575340990 Au B1u (5) + 32 46 0.6773106226 18.4305590333 u B2u (2) + 33 72 0.6773106226 18.4305590333 u B3u (3) + 34 9 1.2158498252 33.0849557507 Ag Ag (1) + 35 10 1.2995666765 35.3630070886 Ag Ag (1) + 36 161 1.3007709472 35.3957769611 g B2g (7) + 37 141 1.3007709472 35.3957769611 g B3g (6) + 38 11 1.3043972009 35.4944523398 g Ag (1) + 39 95 1.3043972009 35.4944523398 g B1g (4) + 40 162 1.3104869028 35.6601615531 g B2g (7) + 41 142 1.3104869028 35.6601615531 g B3g (6) + 42 12 1.3191188688 35.8950492893 g Ag (1) + 43 96 1.3191188688 35.8950492893 g B1g (4) + 44 119 1.4360591026 39.0771548269 Au B1u (5) + 45 73 1.4395069424 39.1709753155 u B3u (3) + 46 47 1.4395069424 39.1709753155 u B2u (2) + 47 120 1.4498403171 39.4521607374 u B1u (5) + 48 180 1.4498403171 39.4521607374 u Au (8) + 49 74 1.4671687427 39.9236911698 u B3u (3) + 50 48 1.4671687427 39.9236911698 u B2u (2) + 51 13 1.6293870968 44.3378769974 Ag Ag (1) + 52 163 1.6422496350 44.6878844558 g B2g (7) + 53 143 1.6422496350 44.6878844558 g B3g (6) + 54 97 1.6805704213 45.7306460641 g B1g (4) + 55 14 1.6805704213 45.7306460641 g Ag (1) + 56 121 2.0805686975 56.6151525166 Au B1u (5) + 57 75 2.1339766618 58.0684571118 u B3u (3) + 58 49 2.1339766618 58.0684571118 u B2u (2) + 59 122 3.0540264860 83.1042856255 Au B1u (5) + 60 50 3.0553050090 83.1390760028 u B2u (2) + 61 76 3.0553050090 83.1390760028 u B3u (3) + 62 123 3.0591459993 83.2435946649 u B1u (5) + 63 181 3.0591459993 83.2435946649 u Au (8) + 64 51 3.0655659273 83.4182897850 u B2u (2) + 65 77 3.0655659273 83.4182897850 u B3u (3) + 66 124 3.0745929298 83.6639270113 B1u (5) + 67 182 3.0745929298 83.6639270113 Au (8) + 68 52 3.0862679154 83.9816195211 u B2u (2) + 69 78 3.0862679154 83.9816195211 u B3u (3) + 70 125 3.7701333146 102.5905430929 Au B1u (5) + 71 53 3.7768900400 102.7744029368 u B2u (2) + 72 79 3.7768900400 102.7744029368 u B3u (3) + 73 183 3.7972211960 103.3276418183 u Au (8) + 74 126 3.7972211960 103.3276418183 u B1u (5) + 75 80 3.8314081128 104.2579151197 u B3u (3) + 76 54 3.8314081128 104.2579151197 u B2u (2) + 77 15 3.8986641509 106.0880449571 Ag Ag (1) + 78 144 3.9018481210 106.1746851886 g B3g (6) + 79 164 3.9018481210 106.1746851886 g B2g (7) + 80 16 3.9114209928 106.4351762752 g Ag (1) + 81 98 3.9114209928 106.4351762752 g B1g (4) + 82 145 3.9274593494 106.8716021442 g B3g (6) + 83 165 3.9274593494 106.8716021442 g B2g (7) + 84 17 3.9501245482 107.4883535583 g Ag (1) + 85 99 3.9501245482 107.4883535583 g B1g (4) + 86 18 4.2886675839 116.7005779018 Ag Ag (1) + 87 19 4.3094930033 117.2672663715 Ag Ag (1) + 88 166 4.3106226459 117.2980055112 g B2g (7) + 89 146 4.3106226459 117.2980055112 g B3g (6) + 90 20 4.3661123726 118.8079577394 g Ag (1) + 91 100 4.3661123726 118.8079577394 g B1g (4) + 92 127 5.7007110002 155.1242326799 Au B1u (5) + 93 81 5.7740443664 157.1197350236 u B3u (3) + 94 55 5.7740443664 157.1197350236 u B2u (2) + 95 21 6.7397442031 183.3977635286 Ag Ag (1) + 96 167 6.7412042030 183.4374921457 g B2g (7) + 97 147 6.7412042030 183.4374921457 g B3g (6) + 98 22 6.7455881836 183.5567863226 g Ag (1) + 99 101 6.7455881836 183.5567863226 g B1g (4) + 100 168 6.7529081589 183.7559729759 g B2g (7) + 101 148 6.7529081589 183.7559729759 g B3g (6) + 102 23 6.7631843941 184.0356035540 g Ag (1) + 103 102 6.7631843941 184.0356035540 g B1g (4) + 104 149 6.7764457855 184.3964643581 XXXX XXXX (6) + 105 169 6.7764457855 184.3964643581 XXXX XXXX (7) + 106 24 6.7927304267 184.8395919749 XXXX XXXX (1) + 107 103 6.7927304267 184.8395919749 XXXX XXXX (4) + 108 128 7.8615705683 213.9242108596 Au B1u (5) + 109 56 7.8643052528 213.9986254086 u B2u (2) + 110 82 7.8643052528 213.9986254086 u B3u (3) + 111 129 7.8725199969 214.2221599586 u B1u (5) + 112 184 7.8725199969 214.2221599586 u Au (8) + 113 83 7.8862472174 214.5956966187 u B3u (3) + 114 57 7.8862472174 214.5956966187 u B2u (2) + 115 130 7.9055421102 215.1207373443 B1u (5) + 116 185 7.9055421102 215.1207373443 Au (8) + 117 84 7.9304844984 215.7994542339 u B3u (3) + 118 58 7.9304844984 215.7994542339 u B2u (2) + 119 131 8.8118818180 239.7834946249 Au B1u (5) + 120 85 8.8215246584 240.0458896519 u B3u (3) + 121 59 8.8215246584 240.0458896519 u B2u (2) + 122 132 8.8505692563 240.8362333414 u B1u (5) + 123 186 8.8505692563 240.8362333414 u Au (8) + 124 86 8.8994179624 242.1654742116 u B3u (3) + 125 60 8.8994179624 242.1654742116 u B2u (2) + 126 25 9.6470162443 262.5086576887 Ag Ag (1) + 127 150 9.6524733309 262.6571525664 g B3g (6) + 128 170 9.6524733309 262.6571525664 g B2g (7) + 129 26 9.6688606952 263.1030754184 g Ag (1) + 130 104 9.6688606952 263.1030754184 g B1g (4) + 131 171 9.6962363622 263.8480051892 g B2g (7) + 132 151 9.6962363622 263.8480051892 g B3g (6) + 133 27 9.7347284206 264.8954273472 g Ag (1) + 134 105 9.7347284206 264.8954273472 g B1g (4) + 135 28 10.8411348881 295.0022779308 Ag Ag (1) + 136 172 10.8621657607 295.5745570688 g B2g (7) + 137 152 10.8621657607 295.5745570688 g B3g (6) + 138 29 10.9264387839 297.3235149444 g Ag (1) + 139 106 10.9264387839 297.3235149444 g B1g (4) + 140 30 14.3291034928 389.9147289212 Ag Ag (1) + 141 31 16.7351590436 455.3868289951 Ag Ag (1) + 142 173 16.7377489114 455.4573028807 g B2g (7) + 143 153 16.7377489114 455.4573028807 g B3g (6) + 144 32 16.7455238948 455.6688709358 g Ag (1) + 145 107 16.7455238948 455.6688709358 g B1g (4) + 146 174 16.7585001992 456.0219741282 g B2g (7) + 147 154 16.7585001992 456.0219741282 g B3g (6) + 148 33 16.7767050535 456.5173534000 g Ag (1) + 149 108 16.7767050535 456.5173534000 g B1g (4) + 150 155 16.8001770525 457.1560589647 XXXX XXXX (6) + 151 175 16.8001770525 457.1560589647 XXXX XXXX (7) + 152 34 16.8289666590 457.9394639835 XXXX XXXX (1) + 153 109 16.8289666590 457.9394639835 XXXX XXXX (4) + 154 133 17.4749000658 475.5162055664 Au B1u (5) + 155 61 17.5401847622 477.2926924705 u B2u (2) + 156 87 17.5401847622 477.2926924705 u B3u (3) + 157 134 19.6199260980 533.8853313335 Au B1u (5) + 158 88 19.6241036442 533.9990081436 u B3u (3) + 159 62 19.6241036442 533.9990081436 u B2u (2) + 160 135 19.6366389903 534.3401122513 u B1u (5) + 161 187 19.6366389903 534.3401122513 u Au (8) + 162 63 19.6575420491 534.9089133988 u B2u (2) + 163 89 19.6575420491 534.9089133988 u B3u (3) + 164 136 19.6868346487 535.7060055580 B1u (5) + 165 188 19.6868346487 535.7060055580 Au (8) + 166 90 19.7245566775 536.7324741475 u B2u (3) + 167 64 19.7245566775 536.7324741475 u B3u (2) + 168 137 20.2886392575 552.0819415011 Au B1u (5) + 169 65 20.2989949123 552.3637331940 u B2u (2) + 170 91 20.2989949123 552.3637331940 u B3u (3) + 171 138 20.3301710652 553.2120794438 u B1u (5) + 172 189 20.3301710652 553.2120794438 u Au (8) + 173 66 20.3825404405 554.6371225932 u B2u (2) + 174 92 20.3825404405 554.6371225932 u B3u (3) + 175 35 23.2957703501 633.9101385947 Ag Ag (1) + 176 156 23.3022182722 634.0855954755 g B3g (6) + 177 176 23.3022182722 634.0855954755 g B2g (7) + 178 36 23.3215803695 634.6124649287 g Ag (1) + 179 110 23.3215803695 634.6124649287 g B1g (4) + 180 177 23.3539127835 635.4922746410 g B2g (7) + 181 157 23.3539127835 635.4922746410 g B3g (6) + 182 37 23.3993131550 636.7276815579 g Ag (1) + 183 111 23.3993131550 636.7276815579 g B1g (4) + 184 38 27.4156813155 746.0186154485 Ag Ag (1) + 185 158 27.4342934436 746.5250772029 g B3g (6) + 186 178 27.4342934436 746.5250772029 g B2g (7) + 187 39 27.4906884545 748.0596634667 g Ag (1) + 188 112 27.4906884545 748.0596634667 g B1g (4) + 189 40 74.1603392604 2018.0054246881 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 8.14/ 2.78 seconds. +--executable xvscf finished with status 0 in 2.82 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480616 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362312 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112139 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108732 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6128414 1 95 1.3129793 4 + 2 -1.1101375 2 96 1.5676288 4 + 3 -1.1101375 3 97 3.8918767 4 + 4 -0.1366531 1 98 3.9192070 4 + 5 0.0357398 1 99 4.2370728 4 + 6 0.0391455 1 100 6.7369155 4 + 7 0.1651690 1 101 6.7521048 4 + 8 0.4774454 1 102 6.7775692 4 + 9 0.4821002 1 103 9.6327933 4 + 10 1.1681972 1 104 9.6774432 4 + 11 1.2963514 1 105 10.8238136 4 + 12 1.3004807 1 106 16.7267111 4 + 13 1.3129793 1 107 16.7526131 4 + 14 1.5676288 1 108 16.7959662 4 + 15 1.5812203 1 109 23.2835668 4 + 16 3.8827467 1 110 23.3390438 4 + 17 3.8918767 1 111 27.4289631 4 + 18 3.9192070 1 112 -0.4673035 5 + 19 4.2282823 1 113 -0.0888051 5 + 20 4.2370728 1 114 0.0879911 5 + 21 4.2469841 1 115 0.3571269 5 + 22 6.7318672 1 116 0.3606482 5 + 23 6.7369155 1 117 0.6283149 5 + 24 6.7521048 1 118 1.4230896 5 + 25 6.7775692 1 119 1.4308261 5 + 26 9.6178841 1 120 2.0553759 5 + 27 9.6327933 1 121 3.0491436 5 + 28 9.6774432 1 122 3.0535458 5 + 29 10.7935167 1 123 3.0668159 5 + 30 10.8238136 1 124 3.7386542 5 + 31 14.2773294 1 125 3.7512223 5 + 32 16.7180953 1 126 5.6717709 5 + 33 16.7267111 1 127 7.8459151 5 + 34 16.7526131 1 128 7.8545484 5 + 35 16.7959662 1 129 7.8805447 5 + 36 23.2651054 1 130 8.7713061 5 + 37 23.2835668 1 131 8.7917549 5 + 38 23.3390438 1 132 17.4544527 5 + 39 27.3863602 1 133 19.5950042 5 + 40 27.4289631 1 134 19.6079017 5 + 41 74.1425425 1 135 19.6466484 5 + 42 -0.0939304 2 136 20.2525869 5 + 43 0.0725555 2 137 20.2782581 5 + 44 0.3580032 2 138 0.0365394 6 + 45 0.3651162 2 139 0.4807939 6 + 46 0.5970307 2 140 1.2973814 6 + 47 1.4250217 2 141 1.3056723 6 + 48 1.4405408 2 142 1.5775360 6 + 49 2.0308956 2 143 3.8850289 6 + 50 3.0502431 2 144 3.9032845 6 + 51 3.0590634 2 145 4.2353684 6 + 52 3.0768319 2 146 6.7331286 6 + 53 3.7417950 2 147 6.7432363 6 + 54 3.7669617 2 148 6.7635405 6 + 55 5.6762179 2 149 9.6216125 6 + 56 7.8480719 2 150 9.6514128 6 + 57 7.8653625 2 151 10.8010059 6 + 58 7.9001374 2 152 16.7202484 6 + 59 8.7764124 2 153 16.7374937 6 + 60 8.8174107 2 154 16.7720936 6 + 61 17.4757392 2 155 23.2697193 6 + 62 19.5982278 2 156 23.3066653 6 + 63 19.6240360 2 157 27.3969607 6 + 64 19.6757657 2 158 0.0365394 7 + 65 20.2589944 2 159 0.4807939 7 + 66 20.3105105 2 160 1.2973814 7 + 67 -0.0939304 3 161 1.3056723 7 + 68 0.0725555 3 162 1.5775360 7 + 69 0.3580032 3 163 3.8850289 7 + 70 0.3651162 3 164 3.9032845 7 + 71 0.5970307 3 165 4.2353684 7 + 72 1.4250217 3 166 6.7331286 7 + 73 1.4405408 3 167 6.7432363 7 + 74 2.0308956 3 168 6.7635405 7 + 75 3.0502431 3 169 9.6216125 7 + 76 3.0590634 3 170 9.6514128 7 + 77 3.0768319 3 171 10.8010059 7 + 78 3.7417950 3 172 16.7202484 7 + 79 3.7669617 3 173 16.7374937 7 + 80 5.6762179 3 174 16.7720936 7 + 81 7.8480719 3 175 23.2697193 7 + 82 7.8653625 3 176 23.3066653 7 + 83 7.9001374 3 177 27.3969607 7 + 84 8.7764124 3 178 0.3606482 8 + 85 8.8174107 3 179 1.4308261 8 + 86 17.4757392 3 180 3.0535458 8 + 87 19.5982278 3 181 3.0668159 8 + 88 19.6240360 3 182 3.7512223 8 + 89 19.6757657 3 183 7.8545484 8 + 90 20.2589944 3 184 7.8805447 8 + 91 20.3105105 3 185 8.7917549 8 + 92 0.0391455 4 186 19.6079017 8 + 93 0.4774454 4 187 19.6466484 8 + 94 1.3004807 4 188 20.2782581 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3119984 1 95 1.3191189 4 + 2 -0.1286659 1 96 1.6805704 4 + 3 0.0388587 1 97 3.9114210 4 + 4 0.0465994 1 98 3.9501245 4 + 5 0.1852141 1 99 4.3661124 4 + 6 0.5032485 1 100 6.7455882 4 + 7 0.5286201 1 101 6.7631844 4 + 8 1.2158498 1 102 6.7927304 4 + 9 1.2995667 1 103 9.6688607 4 + 10 1.3043972 1 104 9.7347284 4 + 11 1.3191189 1 105 10.9264388 4 + 12 1.6293871 1 106 16.7455239 4 + 13 1.6805704 1 107 16.7767051 4 + 14 3.8986642 1 108 16.8289667 4 + 15 3.9114210 1 109 23.3215804 4 + 16 3.9501245 1 110 23.3993132 4 + 17 4.2886676 1 111 27.4906885 4 + 18 4.3094930 1 112 -0.3983314 5 + 19 4.3661124 1 113 -0.0855214 5 + 20 6.7397442 1 114 0.0961590 5 + 21 6.7455882 1 115 0.3586527 5 + 22 6.7631844 1 116 0.3628603 5 + 23 6.7927304 1 117 0.6452275 5 + 24 9.6470162 1 118 1.4360591 5 + 25 9.6688607 1 119 1.4498403 5 + 26 9.7347284 1 120 2.0805687 5 + 27 10.8411349 1 121 3.0540265 5 + 28 10.9264388 1 122 3.0591460 5 + 29 14.3291035 1 123 3.0745929 5 + 30 16.7351590 1 124 3.7701333 5 + 31 16.7455239 1 125 3.7972212 5 + 32 16.7767051 1 126 5.7007110 5 + 33 16.8289667 1 127 7.8615706 5 + 34 23.2957704 1 128 7.8725200 5 + 35 23.3215804 1 129 7.9055421 5 + 36 23.3993132 1 130 8.8118818 5 + 37 27.4156813 1 131 8.8505693 5 + 38 27.4906885 1 132 17.4749001 5 + 39 74.1603393 1 133 19.6199261 5 + 40 -0.3316994 2 134 19.6366390 5 + 41 -0.0787666 2 135 19.6868346 5 + 42 0.1116840 2 136 20.2886393 5 + 43 0.3597027 2 137 20.3301711 5 + 44 0.3681866 2 138 0.0408236 6 + 45 0.6773106 2 139 0.5097026 6 + 46 1.4395069 2 140 1.3007709 6 + 47 1.4671687 2 141 1.3104869 6 + 48 2.1339767 2 142 1.6422496 6 + 49 3.0553050 2 143 3.9018481 6 + 50 3.0655659 2 144 3.9274593 6 + 51 3.0862679 2 145 4.3106226 6 + 52 3.7768900 2 146 6.7412042 6 + 53 3.8314081 2 147 6.7529082 6 + 54 5.7740444 2 148 6.7764458 6 + 55 7.8643053 2 149 9.6524733 6 + 56 7.8862472 2 150 9.6962364 6 + 57 7.9304845 2 151 10.8621658 6 + 58 8.8215247 2 152 16.7377489 6 + 59 8.8994180 2 153 16.7585002 6 + 60 17.5401848 2 154 16.8001771 6 + 61 19.6241036 2 155 23.3022183 6 + 62 19.6575420 2 156 23.3539128 6 + 63 19.7245567 2 157 27.4342934 6 + 64 20.2989949 2 158 0.0408236 7 + 65 20.3825404 2 159 0.5097026 7 + 66 -0.3316994 3 160 1.3007709 7 + 67 -0.0787666 3 161 1.3104869 7 + 68 0.1116840 3 162 1.6422496 7 + 69 0.3597027 3 163 3.9018481 7 + 70 0.3681866 3 164 3.9274593 7 + 71 0.6773106 3 165 4.3106226 7 + 72 1.4395069 3 166 6.7412042 7 + 73 1.4671687 3 167 6.7529082 7 + 74 2.1339767 3 168 6.7764458 7 + 75 3.0553050 3 169 9.6524733 7 + 76 3.0655659 3 170 9.6962364 7 + 77 3.0862679 3 171 10.8621658 7 + 78 3.7768900 3 172 16.7377489 7 + 79 3.8314081 3 173 16.7585002 7 + 80 5.7740444 3 174 16.8001771 7 + 81 7.8643053 3 175 23.3022183 7 + 82 7.8862472 3 176 23.3539128 7 + 83 7.9304845 3 177 27.4342934 7 + 84 8.8215247 3 178 0.3628603 8 + 85 8.8994180 3 179 1.4498403 8 + 86 17.5401848 3 180 3.0591460 8 + 87 19.6241036 3 181 3.0745929 8 + 88 19.6575420 3 182 3.7972212 8 + 89 19.7245567 3 183 7.8725200 8 + 90 20.2989949 3 184 7.9055421 8 + 91 20.3825404 3 185 8.8505693 8 + 92 0.0465994 4 186 19.6366390 8 + 93 0.5286201 4 187 19.6868346 8 + 94 1.3043972 4 188 20.3301711 8 +------------------------------------------------------------------------ + -1.61284135185319 -1.11013746210222 -1.11013746210222 + -0.136653127390932 3.573978894028525E-002 3.914547482134347E-002 + 0.165168960684756 0.477445392324730 0.482100174402800 + 1.16819720980545 1.29635142664153 1.30048067698418 + 1.31297930979253 1.56762879232269 1.58122031671876 + 3.88274665128680 3.89187672209198 3.91920700967768 + 4.22828228176628 4.23707279047692 4.24698407534075 + 6.73186717009349 6.73691552532765 6.75210475409132 + 6.77756923880017 9.61788414010201 9.63279334226979 + 9.67744318307292 10.7935167423445 10.8238136387025 + 14.2773294418494 16.7180952780230 16.7267111135976 + 16.7526131186837 16.7959662160220 23.2651054077753 + 23.2835667638981 23.3390437834416 27.3863601876275 + 27.4289630787324 74.1425424611945 -9.393036691172366E-002 + 7.255548516348530E-002 0.358003239645454 0.365116170192651 + 0.597030680043940 1.42502173045661 1.44054079343058 + 2.03089557712287 3.05024314209496 3.05906337090706 + 3.07683188013648 3.74179497650980 3.76696170591479 + 5.67621786735115 7.84807194137560 7.86536252466411 + 7.90013736360513 8.77641242441095 8.81741074838250 + 17.4757391808629 19.5982277953613 19.6240359885513 + 19.6757657301733 20.2589943846105 20.3105104782271 + -9.393036691171754E-002 7.255548516349430E-002 0.358003239645459 + 0.365116170192651 0.597030680043954 1.42502173045661 + 1.44054079343056 2.03089557712286 3.05024314209496 + 3.05906337090707 3.07683188013649 3.74179497650980 + 3.76696170591478 5.67621786735116 7.84807194137562 + 7.86536252466408 7.90013736360515 8.77641242441095 + 8.81741074838250 17.4757391808640 19.5982277953613 + 19.6240359885513 19.6757657301732 20.2589943846106 + 20.3105104782271 3.914547482134484E-002 0.477445392324730 + 1.30048067698418 1.31297930979254 1.56762879232269 + 3.89187672209199 3.91920700967773 4.23707279047700 + 6.73691552532767 6.75210475409134 6.77756923880026 + 9.63279334226982 9.67744318307292 10.8238136387026 + 16.7267111135976 16.7526131186838 16.7959662160222 + 23.2835667638983 23.3390437834417 27.4289630787326 + -0.467303533683091 -8.880508714116915E-002 8.799107947029967E-002 + 0.357126916740214 0.360648159371372 0.628314872945014 + 1.42308959701216 1.43082614379006 2.05537588724610 + 3.04914357639992 3.05354578001712 3.06681592051506 + 3.73865422640181 3.75122233548583 5.67177087709046 + 7.84591513633541 7.85454837467817 7.88054465244880 + 8.77130607249071 8.79175486116709 17.4544527223673 + 19.5950042446086 19.6079016927691 19.6466484260471 + 20.2525868977390 20.2782581109134 3.653944016491108E-002 + 0.480793884250359 1.29738135003897 1.30567231576761 + 1.57753595998507 3.88502890733051 3.90328449429706 + 4.23536843850693 6.73312857246772 6.74323629466216 + 6.76354053408824 9.62161247020276 9.65141280307506 + 10.8010058982719 16.7202483881212 16.7374936618563 + 16.7720935605183 23.2697192825897 23.3066653222597 + 27.3969607115783 3.653944016491768E-002 0.480793884250342 + 1.29738135003896 1.30567231576761 1.57753595998502 + 3.88502890733051 3.90328449429708 4.23536843850687 + 6.73312857246771 6.74323629466216 6.76354053408824 + 9.62161247020273 9.65141280307505 10.8010058982718 + 16.7202483881212 16.7374936618563 16.7720935605183 + 23.2697192825898 23.3066653222597 27.3969607115783 + 0.360648159371380 1.43082614379005 3.05354578001714 + 3.06681592051507 3.75122233548584 7.85454837467821 + 7.88054465244887 8.79175486116707 19.6079016927692 + 19.6466484260471 20.2782581109135 + -1.31199838292031 -0.128665876997573 3.885869423509652E-002 + 4.659942030567418E-002 0.185214057499363 0.503248519339307 + 0.528620050902301 1.21584982521229 1.29956667651825 + 1.30439720090790 1.31911886880773 1.62938709677545 + 1.68057042127668 3.89866415086607 3.91142099284925 + 3.95012454818088 4.28866758394052 4.30949300326693 + 4.36611237264073 6.73974420310370 6.74558818360562 + 6.76318439414639 6.79273042674041 9.64701624426418 + 9.66886069520592 9.73472842057631 10.8411348880843 + 10.9264387838655 14.3291034928142 16.7351590435880 + 16.7455238948193 16.7767050535172 16.8289666589860 + 23.2957703500928 23.3215803695122 23.3993131550200 + 27.4156813155085 27.4906884545487 74.1603392603729 + -0.331699444066696 -7.876656360976172E-002 0.111683973034035 + 0.359702690339151 0.368186645206140 0.677310622631964 + 1.43950694235848 1.46716874268865 2.13397666183199 + 3.05530500896040 3.06556592727170 3.08626791540267 + 3.77689003995287 3.83140811281624 5.77404436643127 + 7.86430525280083 7.88624721735937 7.93048449840629 + 8.82152465838641 8.89941796239576 17.5401847621790 + 19.6241036441977 19.6575420490685 19.7245566775378 + 20.2989949123295 20.3825404405279 -0.331699444066689 + -7.876656360976374E-002 0.111683973034028 0.359702690339151 + 0.368186645206137 0.677310622631986 1.43950694235847 + 1.46716874268865 2.13397666183192 3.05530500896041 + 3.06556592727170 3.08626791540268 3.77689003995288 + 3.83140811281623 5.77404436643121 7.86430525280084 + 7.88624721735935 7.93048449840627 8.82152465838640 + 8.89941796239575 17.5401847621807 19.6241036441976 + 19.6575420490686 19.7245566775378 20.2989949123295 + 20.3825404405280 4.659942030567881E-002 0.528620050902304 + 1.30439720090790 1.31911886880775 1.68057042127668 + 3.91142099284927 3.95012454818092 4.36611237264081 + 6.74558818360564 6.76318439414641 6.79273042674052 + 9.66886069520593 9.73472842057634 10.9264387838656 + 16.7455238948193 16.7767050535173 16.8289666589860 + 23.3215803695123 23.3993131550202 27.4906884545488 + -0.398331366159363 -8.552141106251206E-002 9.615904187453052E-002 + 0.358652657222661 0.362860297674837 0.645227544697932 + 1.43605910263544 1.44984031709898 2.08056869745784 + 3.05402648604438 3.05914599934875 3.07459292978455 + 3.77013331460912 3.79722119597427 5.70071100023141 + 7.86157056827845 7.87251999685561 7.90554211015552 + 8.81188181799382 8.85056925629808 17.4749000657727 + 19.6199260980442 19.6366389902563 19.6868346486938 + 20.2886392575362 20.3301710652382 4.082359704550455E-002 + 0.509702609208979 1.30077094724571 1.31048690281255 + 1.64224963497575 3.90184812098127 3.92745934939072 + 4.31062264593248 6.74120420300826 6.75290815886561 + 6.77644578548482 9.65247333093527 9.69623636221170 + 10.8621657607008 16.7377489113880 16.7585001991557 + 16.8001770525442 23.3022182722051 23.3539127834637 + 27.4342934436351 4.082359704550129E-002 0.509702609208973 + 1.30077094724571 1.31048690281254 1.64224963497572 + 3.90184812098128 3.92745934939072 4.31062264593247 + 6.74120420300826 6.75290815886560 6.77644578548482 + 9.65247333093527 9.69623636221170 10.8621657607008 + 16.7377489113880 16.7585001991556 16.8001770525442 + 23.3022182722051 23.3539127834637 27.4342934436351 + 0.362860297674841 1.44984031709898 3.05914599934876 + 3.07459292978457 3.79722119597427 7.87251999685565 + 7.90554211015560 8.85056925629808 19.6366389902564 + 19.6868346486938 20.3301710652383 + @CHECKOUT-I, Total execution time (CPU/WALL): 46.31/ 319.65 seconds. +--executable xvtran finished with status 0 in 319.70 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18583924 + PPPH 1205310 + PPHH 20216 + PHPH 13765 + PHHH 500 + HHHH 9 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37957210 + PPPH1H 1231982 + PPPH2H 410070 + PPHH 13617 + PHPH1P 2438 + PHPH2P 14088 + PHHH1P 88 + PHHH2P 186 + HHHH 3 + + TOTAL 39629682 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.888058516095 a.u. + E2(AA) = -0.014630379183 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.068590003830 a.u. + E2(SINGLE) = -0.004100346211 a.u. + E2(TOT) = -0.083220383013 a.u. + Total MP2 energy = -53.975379245319 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 96 14]-0.01143 [ 3 2 71 46]-0.01030 [ 3 1 162 112] 0.01028 +[ 2 1 142 112] 0.01028 [ 3 2 93 8]-0.01005 [ 2 1 139 112]-0.00993 +[ 3 1 159 112]-0.00993 [ 3 2 96 8] 0.00955 [ 3 2 93 14] 0.00955 +[ 3 2 71 49]-0.00789 [ 3 2 74 46]-0.00789 [ 3 2 74 49]-0.00756 +[ 3 2 71 43]-0.00746 [ 3 2 68 46]-0.00746 [ 3 2 96 20] 0.00646 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0527217258. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.06316 [ 3 1 162 112] 0.01998 [ 2 1 142 112] 0.01998 +[ 3 1 96 40] 0.01910 [ 2 1 96 66] 0.01910 [ 2 1 14 40] 0.01910 +[ 3 1 14 66]-0.01910 [ 2 1 139 112]-0.01863 [ 3 1 159 112]-0.01863 +[ 3 1 8 66] 0.01825 [ 3 1 93 40]-0.01825 [ 2 1 93 66]-0.01825 +[ 2 1 8 40]-0.01825 [ 1 1 112 114]-0.01540 [ 1 1 114 112]-0.01269 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1304283259. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 15.19/ 50.02 seconds. +--executable xintprc finished with status 0 in 50.22 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.087378614518 a.u. + transposing abij + The total correlation energy is -0.100062746161 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27206263E-01. + Largest element of DIIS residual : -0.27206263E-01. + transposing abij + The total correlation energy is -0.104391277348 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14409296E-01. + Largest element of DIIS residual : -0.58146516E-02. + transposing abij + The total correlation energy is -0.107214696033 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.31406633E-02. + Largest element of DIIS residual : -0.52886065E-03. + transposing abij + The total correlation energy is -0.107645516386 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.49238269E-03. + Largest element of DIIS residual : -0.10965236E-03. + transposing abij + The total correlation energy is -0.107715038608 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.29140145E-04. + Largest element of DIIS residual : 0.19990974E-04. + transposing abij + The total correlation energy is -0.107716450351 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.91947778E-05. + Largest element of DIIS residual : -0.66886560E-05. + transposing abij + The total correlation energy is -0.107718944941 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18757089E-05. + Largest element of DIIS residual : -0.12216579E-05. + transposing abij + The total correlation energy is -0.107719699164 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.90061742E-06. + Largest element of DIIS residual : -0.58969815E-06. + transposing abij + The total correlation energy is -0.107719968632 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.34256478E-06. + Largest element of DIIS residual : 0.29656769E-06. + transposing abij + The total correlation energy is -0.107720020111 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.21304569E-06. + Largest element of DIIS residual : -0.11030773E-06. + transposing abij + The total correlation energy is -0.107720058138 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.53276451E-07. + Largest element of DIIS residual : -0.30748003E-07. + transposing abij + The total correlation energy is -0.107720060800 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.75152730E-07. + Largest element of DIIS residual : -0.19799091E-07. + transposing abij + The total correlation energy is -0.107720073696 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.14882110E-07. + Largest element of DIIS residual : -0.48869279E-08. + transposing abij + The total correlation energy is -0.107720074281 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.26577488E-07. + Largest element of DIIS residual : -0.45386563E-08. + transposing abij + The total correlation energy is -0.107720076970 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12317900E-07. + Largest element of DIIS residual : -0.29181925E-08. + transposing abij + The total correlation energy is -0.107720078612 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.88365237E-08. + Largest element of DIIS residual : -0.87518793E-09. + transposing abij + The total correlation energy is -0.107720078002 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.11973896E-07. + Largest element of DIIS residual : 0.35419350E-09. + transposing abij + The total correlation energy is -0.107720078546 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.41904259E-08. + Largest element of DIIS residual : 0.20818816E-09. + transposing abij + The total correlation energy is -0.107720078668 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.24398488E-08. + Largest element of DIIS residual : 0.58117286E-10. + transposing abij + The total correlation energy is -0.107720078778 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12961752E-08. + Largest element of DIIS residual : 0.39516467E-10. + transposing abij + The total correlation energy is -0.107720078825 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.65254450E-09. + Largest element of DIIS residual : 0.12759424E-10. + transposing abij + The total correlation energy is -0.107720078861 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.26366529E-09. + Largest element of DIIS residual : 0.11158941E-10. + transposing abij + The total correlation energy is -0.107720078848 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.49083753E-09. + Largest element of DIIS residual : 0.36857972E-11. + transposing abij + The total correlation energy is -0.107720078856 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.29287191E-09. + Largest element of DIIS residual : -0.32863950E-11. + transposing abij + The total correlation energy is -0.107720078863 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.81114572E-10. + Largest element of DIIS residual : -0.10911339E-11. + Amplitude equations converged in 25iterations. + The total correlation energy is -0.107720078866 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01639 [ 1 4 ] 0.01347 [ 1 10 ] 0.01279 +[ 1 15 ]-0.01094 [ 1 9 ] 0.00968 [ 1 19 ]-0.00627 +[ 1 5 ]-0.00410 [ 1 21 ] 0.00122 [ 2 46 ] 0.00116 +[ 3 71 ] 0.00116 [ 1 29 ]-0.00113 [ 3 74 ] 0.00109 +[ 2 49 ] 0.00109 [ 1 31 ]-0.00027 [ 1 16 ]-0.00025 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 88 symmetry allowed elements): 0.0298571130. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 71 46]-0.01309 [ 3 2 96 14]-0.01229 [ 3 2 93 8]-0.01074 +[ 3 1 159 112]-0.01069 [ 2 1 139 112]-0.01069 [ 3 2 96 8] 0.01030 +[ 3 2 93 14] 0.01030 [ 3 1 162 112] 0.01027 [ 2 1 142 112] 0.01027 +[ 3 2 71 49]-0.00981 [ 3 2 74 46]-0.00981 [ 3 2 71 43]-0.00956 +[ 3 2 68 46]-0.00956 [ 3 2 74 49]-0.00897 [ 3 1 71 10]-0.00777 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0598165996. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 12 ] 0.02178 [ 1 6 ]-0.02165 [ 1 5 ] 0.01109 +[ 1 3 ] 0.01006 [ 1 2 ]-0.00995 [ 1 17 ] 0.00906 +[ 1 8 ]-0.00627 [ 1 18 ] 0.00468 [ 1 27 ] 0.00192 +[ 1 14 ] 0.00047 [ 1 29 ] 0.00040 [ 1 9 ] 0.00032 +[ 1 24 ] 0.00020 [ 1 37 ]-0.00009 [ 1 34 ]-0.00003 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0375972286. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.12177 [ 1 1 112 114]-0.02818 [ 2 1 139 112]-0.02622 +[ 3 1 159 112]-0.02622 [ 3 1 162 112] 0.02583 [ 2 1 142 112] 0.02583 +[ 3 1 8 66] 0.02534 [ 3 1 93 40]-0.02534 [ 2 1 8 40]-0.02534 +[ 2 1 93 66]-0.02534 [ 3 1 96 40] 0.02433 [ 2 1 14 40] 0.02433 +[ 2 1 96 66] 0.02433 [ 3 1 14 66]-0.02433 [ 1 1 114 112]-0.02380 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1945561641. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.087378614518 -53.975437130613 DIIS + 1 -0.100062746161 -53.988121262257 DIIS + 2 -0.104391277348 -53.992449793444 DIIS + 3 -0.107214696033 -53.995273212129 DIIS + 4 -0.107645516386 -53.995704032482 DIIS + 5 -0.107715038608 -53.995773554703 DIIS + 6 -0.107716450351 -53.995774966446 DIIS + 7 -0.107718944941 -53.995777461036 DIIS + 8 -0.107719699164 -53.995778215259 DIIS + 9 -0.107719968632 -53.995778484728 DIIS + 10 -0.107720020111 -53.995778536207 DIIS + 11 -0.107720058138 -53.995778574233 DIIS + 12 -0.107720060800 -53.995778576896 DIIS + 13 -0.107720073696 -53.995778589791 DIIS + 14 -0.107720074281 -53.995778590376 DIIS + 15 -0.107720076970 -53.995778593066 DIIS + 16 -0.107720078612 -53.995778594707 DIIS + 17 -0.107720078002 -53.995778594097 DIIS + 18 -0.107720078546 -53.995778594642 DIIS + 19 -0.107720078668 -53.995778594764 DIIS + 20 -0.107720078778 -53.995778594874 DIIS + 21 -0.107720078825 -53.995778594920 DIIS + 22 -0.107720078861 -53.995778594956 DIIS + 23 -0.107720078848 -53.995778594944 DIIS + 24 -0.107720078856 -53.995778594952 DIIS + 25 -0.107720078866 -53.995778594962 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.88805851609546 a.u. + The correlation energy is -0.10772007886623 a.u. + The total energy is -53.99577859496170 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 2603.99/ 788.92 seconds. +--executable xvcc finished with status 0 in 788.99 seconds (walltime). + The final electronic energy is -53.995778594961699 a.u. + This computation required 1226.67 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt b/N+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..f105203 --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt @@ -0,0 +1,1626 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra284 + Sat 16 Mar 2024 03:58:52 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 0.34 seconds. +--executable xjoda finished with status 0 in 0.39 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482600000000 -0.105965400000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988400000000000E-002 0.134667300000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246600000000000E-003 0.433940000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040100000000000E-003 0.452949000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265000000000000E-004 0.134021600000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264700000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936500000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947920000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.11/ 0.11 SECONDS. + @TWOEL-I, 480616 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112139 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362312 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108732 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063799. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 65.11/ 65.15 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 65.25/ 65.33 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 65.36 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.671045006616175 0.1074440621D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.792165628169251 0.1056223802D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852271967863665 0.1320865105D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887213021236697 0.3281178883D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.888026800932650 0.5564016253D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.888056471136807 0.7632935203D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.888058245637680 0.2282167452D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.888058515708565 0.5805290147D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.888058516084875 0.2040699492D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.888058516094851 0.6127394016D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.888058516095683 0.1196869052D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.888058516095711 0.3848345190D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.888058516095846 0.3123783676D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.888058516095917 0.2222359519D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.888058516095462 0.4551308218D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3207458555 -444.1100728482 Ag Ag (1) + 2 2 -1.6128413519 -43.8876443887 Ag Ag (1) + 3 41 -1.1101374621 -30.2083761080 u B2u (2) + 4 67 -1.1101374621 -30.2083761080 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 113 -0.4673035337 -12.7159756192 Au B1u (5) + 6 3 -0.1366531274 -3.7185206422 Ag Ag (1) + 7 42 -0.0939303669 -2.5559752269 u B2u (2) + 8 68 -0.0939303669 -2.5559752269 u B3u (3) + 9 114 -0.0888050871 -2.4165092741 Au B1u (5) + 10 4 0.0357397889 0.9725290995 Ag Ag (1) + 11 139 0.0365394402 0.9942887155 g B3g (6) + 12 159 0.0365394402 0.9942887155 g B2g (7) + 13 5 0.0391454748 1.0652025237 g Ag (1) + 14 93 0.0391454748 1.0652025237 g B1g (4) + 15 43 0.0725554852 1.9743351246 u B2u (2) + 16 69 0.0725554852 1.9743351246 u B3u (3) + 17 115 0.0879910795 2.3943589992 Au B1u (5) + 18 6 0.1651689607 4.4944759150 Ag Ag (1) + 19 116 0.3571269167 9.7179174539 Au B1u (5) + 20 44 0.3580032396 9.7417634124 u B2u (2) + 21 70 0.3580032396 9.7417634124 u B3u (3) + 22 117 0.3606481594 9.8137353372 u B1u (5) + 23 179 0.3606481594 9.8137353372 u Au (8) + 24 71 0.3651161702 9.9353160927 u B3u (3) + 25 45 0.3651161702 9.9353160927 u B2u (2) + 26 7 0.4774453923 12.9919496231 g Ag (1) + 27 94 0.4774453923 12.9919496231 g B1g (4) + 28 160 0.4807938843 13.0830667207 g B2g (7) + 29 140 0.4807938843 13.0830667207 g B3g (6) + 30 8 0.4821001744 13.1186126829 Ag Ag (1) + 31 46 0.5970306800 16.2460307362 u B2u (2) + 32 72 0.5970306800 16.2460307362 u B3u (3) + 33 118 0.6283148729 17.0973169036 Au B1u (5) + 34 9 1.1681972098 31.7882621628 Ag Ag (1) + 35 10 1.2963514266 35.2755156915 Ag Ag (1) + 36 161 1.2973813500 35.3035413319 g B2g (7) + 37 141 1.2973813500 35.3035413319 g B3g (6) + 38 95 1.3004806770 35.3878783057 g B1g (4) + 39 11 1.3004806770 35.3878783057 g Ag (1) + 40 162 1.3056723158 35.5291499791 g B2g (7) + 41 142 1.3056723158 35.5291499791 g B3g (6) + 42 12 1.3129793098 35.7279833950 g Ag (1) + 43 96 1.3129793098 35.7279833950 g B1g (4) + 44 119 1.4230895970 38.7242366368 Au B1u (5) + 45 47 1.4250217305 38.7768126608 u B2u (2) + 46 73 1.4250217305 38.7768126608 u B3u (3) + 47 180 1.4308261438 38.9347587774 u Au (8) + 48 120 1.4308261438 38.9347587774 u B1u (5) + 49 74 1.4405407934 39.1991078334 u B3u (3) + 50 48 1.4405407934 39.1991078334 u B2u (2) + 51 13 1.5676287923 42.6573480968 g Ag (1) + 52 97 1.5676287923 42.6573480968 g B1g (4) + 53 163 1.5775359600 42.9269358344 g B2g (7) + 54 143 1.5775359600 42.9269358344 g B3g (6) + 55 14 1.5812203167 43.0271922781 Ag Ag (1) + 56 75 2.0308955771 55.2634781945 u B3u (3) + 57 49 2.0308955771 55.2634781945 u B2u (2) + 58 121 2.0553758872 55.9296212990 Au B1u (5) + 59 122 3.0491435764 82.9714148991 Au B1u (5) + 60 50 3.0502431421 83.0013356028 u B2u (2) + 61 76 3.0502431421 83.0013356028 u B3u (3) + 62 123 3.0535457800 83.0912049495 u B1u (5) + 63 181 3.0535457800 83.0912049495 u Au (8) + 64 51 3.0590633709 83.2413462306 u B2u (2) + 65 77 3.0590633709 83.2413462306 u B3u (3) + 66 124 3.0668159205 83.4523038304 B1u (5) + 67 182 3.0668159205 83.4523038304 Au (8) + 68 52 3.0768318801 83.7248519477 u B2u (2) + 69 78 3.0768318801 83.7248519477 u B3u (3) + 70 125 3.7386542264 101.7339535546 Au B1u (5) + 71 53 3.7417949765 101.8194177100 u B2u (2) + 72 79 3.7417949765 101.8194177100 u B3u (3) + 73 126 3.7512223355 102.0759491895 u B1u (5) + 74 183 3.7512223355 102.0759491895 u Au (8) + 75 80 3.7669617059 102.5042392328 u B3u (3) + 76 54 3.7669617059 102.5042392328 u B2u (2) + 77 15 3.8827466513 105.6549077732 Ag Ag (1) + 78 144 3.8850289073 105.7170111175 g B3g (6) + 79 164 3.8850289073 105.7170111175 g B2g (7) + 80 16 3.8918767221 105.9033496304 g Ag (1) + 81 98 3.8918767221 105.9033496304 g B1g (4) + 82 145 3.9032844943 106.2137708936 g B3g (6) + 83 165 3.9032844943 106.2137708936 g B2g (7) + 84 17 3.9192070097 106.6470445643 g Ag (1) + 85 99 3.9192070097 106.6470445643 g B1g (4) + 86 18 4.2282822818 115.0574102926 Ag Ag (1) + 87 166 4.2353684385 115.2502344205 g B2g (7) + 88 146 4.2353684385 115.2502344205 g B3g (6) + 89 19 4.2370727905 115.2966121954 g Ag (1) + 90 100 4.2370727905 115.2966121954 g B1g (4) + 91 20 4.2469840753 115.5663119678 Ag Ag (1) + 92 127 5.6717708771 154.3367318935 Au B1u (5) + 93 55 5.6762178674 154.4577406504 u B2u (2) + 94 81 5.6762178674 154.4577406504 u B3u (3) + 95 21 6.7318671701 183.1834185633 Ag Ag (1) + 96 167 6.7331285725 183.2177430669 g B2g (7) + 97 147 6.7331285725 183.2177430669 g B3g (6) + 98 22 6.7369155253 183.3207912931 g Ag (1) + 99 101 6.7369155253 183.3207912931 g B1g (4) + 100 168 6.7432362947 183.4927881708 g B2g (7) + 101 148 6.7432362947 183.4927881708 g B3g (6) + 102 23 6.7521047541 183.7341112205 g Ag (1) + 103 102 6.7521047541 183.7341112205 g B1g (4) + 104 169 6.7635405341 184.0452946145 XXXX XXXX (7) + 105 149 6.7635405341 184.0452946145 XXXX XXXX (6) + 106 24 6.7775692388 184.4270350770 XXXX XXXX (1) + 107 103 6.7775692388 184.4270350770 XXXX XXXX (4) + 108 128 7.8459151363 213.4982048987 Au B1u (5) + 109 56 7.8480719414 213.5568945476 u B2u (2) + 110 82 7.8480719414 213.5568945476 u B3u (3) + 111 129 7.8545483747 213.7331272572 u B1u (5) + 112 184 7.8545483747 213.7331272572 u Au (8) + 113 83 7.8653625247 214.0273952386 u B3u (3) + 114 57 7.8653625247 214.0273952386 u B2u (2) + 115 130 7.8805446524 214.4405219386 B1u (5) + 116 185 7.8805446524 214.4405219386 Au (8) + 117 58 7.9001373636 214.9736667137 u B2u (2) + 118 84 7.9001373636 214.9736667137 u B3u (3) + 119 131 8.7713060725 238.6793724573 Au B1u (5) + 120 85 8.7764124244 238.8183233572 u B3u (3) + 121 59 8.7764124244 238.8183233572 u B2u (2) + 122 186 8.7917548612 239.2358122860 u Au (8) + 123 132 8.7917548612 239.2358122860 u B1u (5) + 124 60 8.8174107484 239.9339444695 u B2u (2) + 125 86 8.8174107484 239.9339444695 u B3u (3) + 126 25 9.6178841401 261.7159328331 Ag Ag (1) + 127 170 9.6216124702 261.8173858529 g B2g (7) + 128 150 9.6216124702 261.8173858529 g B3g (6) + 129 26 9.6327933423 262.1216328495 g Ag (1) + 130 104 9.6327933423 262.1216328495 g B1g (4) + 131 171 9.6514128031 262.6282941361 g B2g (7) + 132 151 9.6514128031 262.6282941361 g B3g (6) + 133 27 9.6774431831 263.3366167863 g Ag (1) + 134 105 9.6774431831 263.3366167863 g B1g (4) + 135 28 10.7935167423 293.7065223103 Ag Ag (1) + 136 172 10.8010058983 293.9103126035 g B2g (7) + 137 152 10.8010058983 293.9103126035 g B3g (6) + 138 29 10.8238136387 294.5309427729 g Ag (1) + 139 106 10.8238136387 294.5309427729 g B1g (4) + 140 30 14.2773294418 388.5058853703 Ag Ag (1) + 141 31 16.7180952780 454.9225003280 Ag Ag (1) + 142 153 16.7202483881 454.9810894324 g B3g (6) + 143 173 16.7202483881 454.9810894324 g B2g (7) + 144 32 16.7267111136 455.1569491331 g Ag (1) + 145 107 16.7267111136 455.1569491331 g B1g (4) + 146 154 16.7374936619 455.4503571878 g B3g (6) + 147 174 16.7374936619 455.4503571878 g B2g (7) + 148 33 16.7526131187 455.8617785244 g Ag (1) + 149 108 16.7526131187 455.8617785244 g B1g (4) + 150 155 16.7720935605 456.3918682959 XXXX XXXX (6) + 151 175 16.7720935605 456.3918682959 XXXX XXXX (7) + 152 34 16.7959662160 457.0414762776 XXXX XXXX (1) + 153 109 16.7959662160 457.0414762776 XXXX XXXX (4) + 154 133 17.4544527224 474.9598050655 Au B1u (5) + 155 61 17.4757391809 475.5390390489 u B2u (2) + 156 87 17.4757391809 475.5390390489 u B3u (3) + 157 134 19.5950042446 533.2071732247 Au B1u (5) + 158 88 19.5982277954 533.2948905001 u B3u (3) + 159 62 19.5982277954 533.2948905001 u B2u (2) + 160 135 19.6079016928 533.5581306314 u B1u (5) + 161 187 19.6079016928 533.5581306315 u Au (8) + 162 63 19.6240359886 533.9971671399 u B2u (2) + 163 89 19.6240359886 533.9971671399 u B3u (3) + 164 136 19.6466484260 534.6124828462 B1u (5) + 165 188 19.6466484260 534.6124828462 Au (8) + 166 90 19.6757657302 535.4048049723 u B3u (3) + 167 64 19.6757657302 535.4048049723 u B2u (2) + 168 137 20.2525868977 551.1009069162 Au B1u (5) + 169 65 20.2589943846 551.2752634981 u B2u (2) + 170 91 20.2589943846 551.2752634981 u B3u (3) + 171 138 20.2782581109 551.7994561402 u B1u (5) + 172 189 20.2782581109 551.7994561402 u Au (8) + 173 92 20.3105104782 552.6770876728 u B2u (3) + 174 66 20.3105104782 552.6770876728 u B3u (2) + 175 35 23.2651054078 633.0757030924 Ag Ag (1) + 176 156 23.2697192826 633.2012530089 g B3g (6) + 177 176 23.2697192826 633.2012530089 g B2g (7) + 178 36 23.2835667639 633.5780621319 g Ag (1) + 179 110 23.2835667639 633.5780621319 g B1g (4) + 180 177 23.3066653223 634.2066058595 g B2g (7) + 181 157 23.3066653223 634.2066058595 g B3g (6) + 182 37 23.3390437834 635.0876685806 g Ag (1) + 183 111 23.3390437834 635.0876685806 g B1g (4) + 184 38 27.3863601876 745.2207469960 Ag Ag (1) + 185 158 27.3969607116 745.5092019175 g B3g (6) + 186 178 27.3969607116 745.5092019175 g B2g (7) + 187 39 27.4289630787 746.3800305998 g Ag (1) + 188 112 27.4289630787 746.3800305998 g B1g (4) + 189 40 74.1425424612 2017.5211491623 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2485565034 -442.1457007097 Ag Ag (1) + 2 2 -1.3119983829 -35.7012910178 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 113 -0.3983313662 -10.8391475248 Au B1u (5) + 4 41 -0.3316994441 -9.0260007461 u B2u (2) + 5 67 -0.3316994441 -9.0260007461 u B3u (3) + 6 3 -0.1286658770 -3.5011765095 Ag Ag (1) + 7 114 -0.0855214111 -2.3271559053 Au B1u (5) + 8 68 -0.0787665636 -2.1433471615 u B3u (3) + 9 42 -0.0787665636 -2.1433471615 u B2u (2) + 10 4 0.0388586942 1.0573988273 Ag Ag (1) + 11 159 0.0408235970 1.1108665510 g B2g (7) + 12 139 0.0408235970 1.1108665510 g B3g (6) + 13 5 0.0465994203 1.2680346922 g Ag (1) + 14 93 0.0465994203 1.2680346922 g B1g (4) + 15 115 0.0961590419 2.6166205558 Au B1u (5) + 16 69 0.1116839730 3.0390754099 u B3u (3) + 17 43 0.1116839730 3.0390754099 u B2u (2) + 18 6 0.1852140575 5.0399307297 Ag Ag (1) + 19 116 0.3586526572 9.7594349631 Au B1u (5) + 20 70 0.3597026903 9.7880078168 u B3u (3) + 21 44 0.3597026903 9.7880078168 u B2u (2) + 22 117 0.3628602977 9.8739306807 u B1u (5) + 23 179 0.3628602977 9.8739306807 u Au (8) + 24 71 0.3681866452 10.0188679655 u B3u (3) + 25 45 0.3681866452 10.0188679655 u B2u (2) + 26 7 0.5032485193 13.6940884052 Ag Ag (1) + 27 160 0.5097026092 13.8697131192 g B2g (7) + 28 140 0.5097026092 13.8697131192 g B3g (6) + 29 8 0.5286200509 14.3844828780 g Ag (1) + 30 94 0.5286200509 14.3844828780 g B1g (4) + 31 118 0.6452275447 17.5575340990 Au B1u (5) + 32 46 0.6773106226 18.4305590333 u B2u (2) + 33 72 0.6773106226 18.4305590333 u B3u (3) + 34 9 1.2158498252 33.0849557507 Ag Ag (1) + 35 10 1.2995666765 35.3630070886 Ag Ag (1) + 36 161 1.3007709472 35.3957769611 g B2g (7) + 37 141 1.3007709472 35.3957769611 g B3g (6) + 38 11 1.3043972009 35.4944523398 g Ag (1) + 39 95 1.3043972009 35.4944523398 g B1g (4) + 40 162 1.3104869028 35.6601615531 g B2g (7) + 41 142 1.3104869028 35.6601615531 g B3g (6) + 42 12 1.3191188688 35.8950492893 g Ag (1) + 43 96 1.3191188688 35.8950492893 g B1g (4) + 44 119 1.4360591026 39.0771548269 Au B1u (5) + 45 73 1.4395069424 39.1709753155 u B3u (3) + 46 47 1.4395069424 39.1709753155 u B2u (2) + 47 120 1.4498403171 39.4521607374 u B1u (5) + 48 180 1.4498403171 39.4521607374 u Au (8) + 49 74 1.4671687427 39.9236911698 u B3u (3) + 50 48 1.4671687427 39.9236911698 u B2u (2) + 51 13 1.6293870968 44.3378769974 Ag Ag (1) + 52 163 1.6422496350 44.6878844558 g B2g (7) + 53 143 1.6422496350 44.6878844558 g B3g (6) + 54 97 1.6805704213 45.7306460641 g B1g (4) + 55 14 1.6805704213 45.7306460641 g Ag (1) + 56 121 2.0805686975 56.6151525166 Au B1u (5) + 57 75 2.1339766618 58.0684571118 u B3u (3) + 58 49 2.1339766618 58.0684571118 u B2u (2) + 59 122 3.0540264860 83.1042856255 Au B1u (5) + 60 50 3.0553050090 83.1390760028 u B2u (2) + 61 76 3.0553050090 83.1390760028 u B3u (3) + 62 123 3.0591459993 83.2435946649 u B1u (5) + 63 181 3.0591459993 83.2435946649 u Au (8) + 64 51 3.0655659273 83.4182897850 u B2u (2) + 65 77 3.0655659273 83.4182897850 u B3u (3) + 66 124 3.0745929298 83.6639270113 B1u (5) + 67 182 3.0745929298 83.6639270113 Au (8) + 68 52 3.0862679154 83.9816195211 u B2u (2) + 69 78 3.0862679154 83.9816195211 u B3u (3) + 70 125 3.7701333146 102.5905430929 Au B1u (5) + 71 53 3.7768900400 102.7744029368 u B2u (2) + 72 79 3.7768900400 102.7744029368 u B3u (3) + 73 183 3.7972211960 103.3276418183 u Au (8) + 74 126 3.7972211960 103.3276418183 u B1u (5) + 75 80 3.8314081128 104.2579151197 u B3u (3) + 76 54 3.8314081128 104.2579151197 u B2u (2) + 77 15 3.8986641509 106.0880449571 Ag Ag (1) + 78 144 3.9018481210 106.1746851886 g B3g (6) + 79 164 3.9018481210 106.1746851886 g B2g (7) + 80 16 3.9114209928 106.4351762752 g Ag (1) + 81 98 3.9114209928 106.4351762752 g B1g (4) + 82 145 3.9274593494 106.8716021442 g B3g (6) + 83 165 3.9274593494 106.8716021442 g B2g (7) + 84 17 3.9501245482 107.4883535583 g Ag (1) + 85 99 3.9501245482 107.4883535583 g B1g (4) + 86 18 4.2886675839 116.7005779018 Ag Ag (1) + 87 19 4.3094930033 117.2672663715 Ag Ag (1) + 88 166 4.3106226459 117.2980055112 g B2g (7) + 89 146 4.3106226459 117.2980055112 g B3g (6) + 90 20 4.3661123726 118.8079577394 g Ag (1) + 91 100 4.3661123726 118.8079577394 g B1g (4) + 92 127 5.7007110002 155.1242326799 Au B1u (5) + 93 81 5.7740443664 157.1197350236 u B3u (3) + 94 55 5.7740443664 157.1197350236 u B2u (2) + 95 21 6.7397442031 183.3977635286 Ag Ag (1) + 96 167 6.7412042030 183.4374921457 g B2g (7) + 97 147 6.7412042030 183.4374921457 g B3g (6) + 98 22 6.7455881836 183.5567863226 g Ag (1) + 99 101 6.7455881836 183.5567863226 g B1g (4) + 100 168 6.7529081589 183.7559729759 g B2g (7) + 101 148 6.7529081589 183.7559729759 g B3g (6) + 102 23 6.7631843941 184.0356035540 g Ag (1) + 103 102 6.7631843941 184.0356035540 g B1g (4) + 104 149 6.7764457855 184.3964643581 XXXX XXXX (6) + 105 169 6.7764457855 184.3964643581 XXXX XXXX (7) + 106 24 6.7927304267 184.8395919749 XXXX XXXX (1) + 107 103 6.7927304267 184.8395919749 XXXX XXXX (4) + 108 128 7.8615705683 213.9242108596 Au B1u (5) + 109 56 7.8643052528 213.9986254086 u B2u (2) + 110 82 7.8643052528 213.9986254086 u B3u (3) + 111 129 7.8725199969 214.2221599586 u B1u (5) + 112 184 7.8725199969 214.2221599586 u Au (8) + 113 83 7.8862472174 214.5956966187 u B3u (3) + 114 57 7.8862472174 214.5956966187 u B2u (2) + 115 130 7.9055421102 215.1207373443 B1u (5) + 116 185 7.9055421102 215.1207373443 Au (8) + 117 84 7.9304844984 215.7994542339 u B3u (3) + 118 58 7.9304844984 215.7994542339 u B2u (2) + 119 131 8.8118818180 239.7834946249 Au B1u (5) + 120 85 8.8215246584 240.0458896519 u B3u (3) + 121 59 8.8215246584 240.0458896519 u B2u (2) + 122 132 8.8505692563 240.8362333414 u B1u (5) + 123 186 8.8505692563 240.8362333414 u Au (8) + 124 86 8.8994179624 242.1654742116 u B3u (3) + 125 60 8.8994179624 242.1654742116 u B2u (2) + 126 25 9.6470162443 262.5086576887 Ag Ag (1) + 127 150 9.6524733309 262.6571525664 g B3g (6) + 128 170 9.6524733309 262.6571525664 g B2g (7) + 129 26 9.6688606952 263.1030754184 g Ag (1) + 130 104 9.6688606952 263.1030754184 g B1g (4) + 131 171 9.6962363622 263.8480051892 g B2g (7) + 132 151 9.6962363622 263.8480051892 g B3g (6) + 133 27 9.7347284206 264.8954273472 g Ag (1) + 134 105 9.7347284206 264.8954273472 g B1g (4) + 135 28 10.8411348881 295.0022779308 Ag Ag (1) + 136 172 10.8621657607 295.5745570688 g B2g (7) + 137 152 10.8621657607 295.5745570688 g B3g (6) + 138 29 10.9264387839 297.3235149444 g Ag (1) + 139 106 10.9264387839 297.3235149444 g B1g (4) + 140 30 14.3291034928 389.9147289212 Ag Ag (1) + 141 31 16.7351590436 455.3868289951 Ag Ag (1) + 142 173 16.7377489114 455.4573028807 g B2g (7) + 143 153 16.7377489114 455.4573028807 g B3g (6) + 144 32 16.7455238948 455.6688709358 g Ag (1) + 145 107 16.7455238948 455.6688709358 g B1g (4) + 146 174 16.7585001992 456.0219741282 g B2g (7) + 147 154 16.7585001992 456.0219741282 g B3g (6) + 148 33 16.7767050535 456.5173534000 g Ag (1) + 149 108 16.7767050535 456.5173534000 g B1g (4) + 150 155 16.8001770525 457.1560589647 XXXX XXXX (6) + 151 175 16.8001770525 457.1560589647 XXXX XXXX (7) + 152 34 16.8289666590 457.9394639835 XXXX XXXX (1) + 153 109 16.8289666590 457.9394639835 XXXX XXXX (4) + 154 133 17.4749000658 475.5162055664 Au B1u (5) + 155 61 17.5401847622 477.2926924705 u B2u (2) + 156 87 17.5401847622 477.2926924705 u B3u (3) + 157 134 19.6199260980 533.8853313335 Au B1u (5) + 158 88 19.6241036442 533.9990081436 u B3u (3) + 159 62 19.6241036442 533.9990081436 u B2u (2) + 160 135 19.6366389903 534.3401122513 u B1u (5) + 161 187 19.6366389903 534.3401122513 u Au (8) + 162 63 19.6575420491 534.9089133988 u B2u (2) + 163 89 19.6575420491 534.9089133988 u B3u (3) + 164 136 19.6868346487 535.7060055580 B1u (5) + 165 188 19.6868346487 535.7060055580 Au (8) + 166 90 19.7245566775 536.7324741475 u B2u (3) + 167 64 19.7245566775 536.7324741475 u B3u (2) + 168 137 20.2886392575 552.0819415011 Au B1u (5) + 169 65 20.2989949123 552.3637331940 u B2u (2) + 170 91 20.2989949123 552.3637331940 u B3u (3) + 171 138 20.3301710652 553.2120794438 u B1u (5) + 172 189 20.3301710652 553.2120794438 u Au (8) + 173 66 20.3825404405 554.6371225932 u B2u (2) + 174 92 20.3825404405 554.6371225932 u B3u (3) + 175 35 23.2957703501 633.9101385947 Ag Ag (1) + 176 156 23.3022182722 634.0855954755 g B3g (6) + 177 176 23.3022182722 634.0855954755 g B2g (7) + 178 36 23.3215803695 634.6124649287 g Ag (1) + 179 110 23.3215803695 634.6124649287 g B1g (4) + 180 177 23.3539127835 635.4922746410 g B2g (7) + 181 157 23.3539127835 635.4922746410 g B3g (6) + 182 37 23.3993131550 636.7276815579 g Ag (1) + 183 111 23.3993131550 636.7276815579 g B1g (4) + 184 38 27.4156813155 746.0186154485 Ag Ag (1) + 185 158 27.4342934436 746.5250772029 g B3g (6) + 186 178 27.4342934436 746.5250772029 g B2g (7) + 187 39 27.4906884545 748.0596634667 g Ag (1) + 188 112 27.4906884545 748.0596634667 g B1g (4) + 189 40 74.1603392604 2018.0054246881 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.80/ 2.68 seconds. +--executable xvscf finished with status 0 in 2.70 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480616 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362312 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112139 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108732 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6128414 1 95 1.3129793 4 + 2 -1.1101375 2 96 1.5676288 4 + 3 -1.1101375 3 97 3.8918767 4 + 4 -0.1366531 1 98 3.9192070 4 + 5 0.0357398 1 99 4.2370728 4 + 6 0.0391455 1 100 6.7369155 4 + 7 0.1651690 1 101 6.7521048 4 + 8 0.4774454 1 102 6.7775692 4 + 9 0.4821002 1 103 9.6327933 4 + 10 1.1681972 1 104 9.6774432 4 + 11 1.2963514 1 105 10.8238136 4 + 12 1.3004807 1 106 16.7267111 4 + 13 1.3129793 1 107 16.7526131 4 + 14 1.5676288 1 108 16.7959662 4 + 15 1.5812203 1 109 23.2835668 4 + 16 3.8827467 1 110 23.3390438 4 + 17 3.8918767 1 111 27.4289631 4 + 18 3.9192070 1 112 -0.4673035 5 + 19 4.2282823 1 113 -0.0888051 5 + 20 4.2370728 1 114 0.0879911 5 + 21 4.2469841 1 115 0.3571269 5 + 22 6.7318672 1 116 0.3606482 5 + 23 6.7369155 1 117 0.6283149 5 + 24 6.7521048 1 118 1.4230896 5 + 25 6.7775692 1 119 1.4308261 5 + 26 9.6178841 1 120 2.0553759 5 + 27 9.6327933 1 121 3.0491436 5 + 28 9.6774432 1 122 3.0535458 5 + 29 10.7935167 1 123 3.0668159 5 + 30 10.8238136 1 124 3.7386542 5 + 31 14.2773294 1 125 3.7512223 5 + 32 16.7180953 1 126 5.6717709 5 + 33 16.7267111 1 127 7.8459151 5 + 34 16.7526131 1 128 7.8545484 5 + 35 16.7959662 1 129 7.8805447 5 + 36 23.2651054 1 130 8.7713061 5 + 37 23.2835668 1 131 8.7917549 5 + 38 23.3390438 1 132 17.4544527 5 + 39 27.3863602 1 133 19.5950042 5 + 40 27.4289631 1 134 19.6079017 5 + 41 74.1425425 1 135 19.6466484 5 + 42 -0.0939304 2 136 20.2525869 5 + 43 0.0725555 2 137 20.2782581 5 + 44 0.3580032 2 138 0.0365394 6 + 45 0.3651162 2 139 0.4807939 6 + 46 0.5970307 2 140 1.2973814 6 + 47 1.4250217 2 141 1.3056723 6 + 48 1.4405408 2 142 1.5775360 6 + 49 2.0308956 2 143 3.8850289 6 + 50 3.0502431 2 144 3.9032845 6 + 51 3.0590634 2 145 4.2353684 6 + 52 3.0768319 2 146 6.7331286 6 + 53 3.7417950 2 147 6.7432363 6 + 54 3.7669617 2 148 6.7635405 6 + 55 5.6762179 2 149 9.6216125 6 + 56 7.8480719 2 150 9.6514128 6 + 57 7.8653625 2 151 10.8010059 6 + 58 7.9001374 2 152 16.7202484 6 + 59 8.7764124 2 153 16.7374937 6 + 60 8.8174107 2 154 16.7720936 6 + 61 17.4757392 2 155 23.2697193 6 + 62 19.5982278 2 156 23.3066653 6 + 63 19.6240360 2 157 27.3969607 6 + 64 19.6757657 2 158 0.0365394 7 + 65 20.2589944 2 159 0.4807939 7 + 66 20.3105105 2 160 1.2973814 7 + 67 -0.0939304 3 161 1.3056723 7 + 68 0.0725555 3 162 1.5775360 7 + 69 0.3580032 3 163 3.8850289 7 + 70 0.3651162 3 164 3.9032845 7 + 71 0.5970307 3 165 4.2353684 7 + 72 1.4250217 3 166 6.7331286 7 + 73 1.4405408 3 167 6.7432363 7 + 74 2.0308956 3 168 6.7635405 7 + 75 3.0502431 3 169 9.6216125 7 + 76 3.0590634 3 170 9.6514128 7 + 77 3.0768319 3 171 10.8010059 7 + 78 3.7417950 3 172 16.7202484 7 + 79 3.7669617 3 173 16.7374937 7 + 80 5.6762179 3 174 16.7720936 7 + 81 7.8480719 3 175 23.2697193 7 + 82 7.8653625 3 176 23.3066653 7 + 83 7.9001374 3 177 27.3969607 7 + 84 8.7764124 3 178 0.3606482 8 + 85 8.8174107 3 179 1.4308261 8 + 86 17.4757392 3 180 3.0535458 8 + 87 19.5982278 3 181 3.0668159 8 + 88 19.6240360 3 182 3.7512223 8 + 89 19.6757657 3 183 7.8545484 8 + 90 20.2589944 3 184 7.8805447 8 + 91 20.3105105 3 185 8.7917549 8 + 92 0.0391455 4 186 19.6079017 8 + 93 0.4774454 4 187 19.6466484 8 + 94 1.3004807 4 188 20.2782581 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3119984 1 95 1.3191189 4 + 2 -0.1286659 1 96 1.6805704 4 + 3 0.0388587 1 97 3.9114210 4 + 4 0.0465994 1 98 3.9501245 4 + 5 0.1852141 1 99 4.3661124 4 + 6 0.5032485 1 100 6.7455882 4 + 7 0.5286201 1 101 6.7631844 4 + 8 1.2158498 1 102 6.7927304 4 + 9 1.2995667 1 103 9.6688607 4 + 10 1.3043972 1 104 9.7347284 4 + 11 1.3191189 1 105 10.9264388 4 + 12 1.6293871 1 106 16.7455239 4 + 13 1.6805704 1 107 16.7767051 4 + 14 3.8986642 1 108 16.8289667 4 + 15 3.9114210 1 109 23.3215804 4 + 16 3.9501245 1 110 23.3993132 4 + 17 4.2886676 1 111 27.4906885 4 + 18 4.3094930 1 112 -0.3983314 5 + 19 4.3661124 1 113 -0.0855214 5 + 20 6.7397442 1 114 0.0961590 5 + 21 6.7455882 1 115 0.3586527 5 + 22 6.7631844 1 116 0.3628603 5 + 23 6.7927304 1 117 0.6452275 5 + 24 9.6470162 1 118 1.4360591 5 + 25 9.6688607 1 119 1.4498403 5 + 26 9.7347284 1 120 2.0805687 5 + 27 10.8411349 1 121 3.0540265 5 + 28 10.9264388 1 122 3.0591460 5 + 29 14.3291035 1 123 3.0745929 5 + 30 16.7351590 1 124 3.7701333 5 + 31 16.7455239 1 125 3.7972212 5 + 32 16.7767051 1 126 5.7007110 5 + 33 16.8289667 1 127 7.8615706 5 + 34 23.2957704 1 128 7.8725200 5 + 35 23.3215804 1 129 7.9055421 5 + 36 23.3993132 1 130 8.8118818 5 + 37 27.4156813 1 131 8.8505693 5 + 38 27.4906885 1 132 17.4749001 5 + 39 74.1603393 1 133 19.6199261 5 + 40 -0.3316994 2 134 19.6366390 5 + 41 -0.0787666 2 135 19.6868346 5 + 42 0.1116840 2 136 20.2886393 5 + 43 0.3597027 2 137 20.3301711 5 + 44 0.3681866 2 138 0.0408236 6 + 45 0.6773106 2 139 0.5097026 6 + 46 1.4395069 2 140 1.3007709 6 + 47 1.4671687 2 141 1.3104869 6 + 48 2.1339767 2 142 1.6422496 6 + 49 3.0553050 2 143 3.9018481 6 + 50 3.0655659 2 144 3.9274593 6 + 51 3.0862679 2 145 4.3106226 6 + 52 3.7768900 2 146 6.7412042 6 + 53 3.8314081 2 147 6.7529082 6 + 54 5.7740444 2 148 6.7764458 6 + 55 7.8643053 2 149 9.6524733 6 + 56 7.8862472 2 150 9.6962364 6 + 57 7.9304845 2 151 10.8621658 6 + 58 8.8215247 2 152 16.7377489 6 + 59 8.8994180 2 153 16.7585002 6 + 60 17.5401848 2 154 16.8001771 6 + 61 19.6241036 2 155 23.3022183 6 + 62 19.6575420 2 156 23.3539128 6 + 63 19.7245567 2 157 27.4342934 6 + 64 20.2989949 2 158 0.0408236 7 + 65 20.3825404 2 159 0.5097026 7 + 66 -0.3316994 3 160 1.3007709 7 + 67 -0.0787666 3 161 1.3104869 7 + 68 0.1116840 3 162 1.6422496 7 + 69 0.3597027 3 163 3.9018481 7 + 70 0.3681866 3 164 3.9274593 7 + 71 0.6773106 3 165 4.3106226 7 + 72 1.4395069 3 166 6.7412042 7 + 73 1.4671687 3 167 6.7529082 7 + 74 2.1339767 3 168 6.7764458 7 + 75 3.0553050 3 169 9.6524733 7 + 76 3.0655659 3 170 9.6962364 7 + 77 3.0862679 3 171 10.8621658 7 + 78 3.7768900 3 172 16.7377489 7 + 79 3.8314081 3 173 16.7585002 7 + 80 5.7740444 3 174 16.8001771 7 + 81 7.8643053 3 175 23.3022183 7 + 82 7.8862472 3 176 23.3539128 7 + 83 7.9304845 3 177 27.4342934 7 + 84 8.8215247 3 178 0.3628603 8 + 85 8.8994180 3 179 1.4498403 8 + 86 17.5401848 3 180 3.0591460 8 + 87 19.6241036 3 181 3.0745929 8 + 88 19.6575420 3 182 3.7972212 8 + 89 19.7245567 3 183 7.8725200 8 + 90 20.2989949 3 184 7.9055421 8 + 91 20.3825404 3 185 8.8505693 8 + 92 0.0465994 4 186 19.6366390 8 + 93 0.5286201 4 187 19.6868346 8 + 94 1.3043972 4 188 20.3301711 8 +------------------------------------------------------------------------ + -1.61284135185319 -1.11013746210222 -1.11013746210222 + -0.136653127390932 3.573978894028525E-002 3.914547482134347E-002 + 0.165168960684756 0.477445392324730 0.482100174402800 + 1.16819720980545 1.29635142664153 1.30048067698418 + 1.31297930979253 1.56762879232269 1.58122031671876 + 3.88274665128680 3.89187672209198 3.91920700967768 + 4.22828228176628 4.23707279047692 4.24698407534075 + 6.73186717009349 6.73691552532765 6.75210475409132 + 6.77756923880017 9.61788414010201 9.63279334226979 + 9.67744318307292 10.7935167423445 10.8238136387025 + 14.2773294418494 16.7180952780230 16.7267111135976 + 16.7526131186837 16.7959662160220 23.2651054077753 + 23.2835667638981 23.3390437834416 27.3863601876275 + 27.4289630787324 74.1425424611945 -9.393036691172366E-002 + 7.255548516348530E-002 0.358003239645454 0.365116170192651 + 0.597030680043940 1.42502173045661 1.44054079343058 + 2.03089557712287 3.05024314209496 3.05906337090706 + 3.07683188013648 3.74179497650980 3.76696170591479 + 5.67621786735115 7.84807194137560 7.86536252466411 + 7.90013736360513 8.77641242441095 8.81741074838250 + 17.4757391808629 19.5982277953613 19.6240359885513 + 19.6757657301733 20.2589943846105 20.3105104782271 + -9.393036691171754E-002 7.255548516349430E-002 0.358003239645459 + 0.365116170192651 0.597030680043954 1.42502173045661 + 1.44054079343056 2.03089557712286 3.05024314209496 + 3.05906337090707 3.07683188013649 3.74179497650980 + 3.76696170591478 5.67621786735116 7.84807194137562 + 7.86536252466408 7.90013736360515 8.77641242441095 + 8.81741074838250 17.4757391808640 19.5982277953613 + 19.6240359885513 19.6757657301732 20.2589943846106 + 20.3105104782271 3.914547482134484E-002 0.477445392324730 + 1.30048067698418 1.31297930979254 1.56762879232269 + 3.89187672209199 3.91920700967773 4.23707279047700 + 6.73691552532767 6.75210475409134 6.77756923880026 + 9.63279334226982 9.67744318307292 10.8238136387026 + 16.7267111135976 16.7526131186838 16.7959662160222 + 23.2835667638983 23.3390437834417 27.4289630787326 + -0.467303533683091 -8.880508714116915E-002 8.799107947029967E-002 + 0.357126916740214 0.360648159371372 0.628314872945014 + 1.42308959701216 1.43082614379006 2.05537588724610 + 3.04914357639992 3.05354578001712 3.06681592051506 + 3.73865422640181 3.75122233548583 5.67177087709046 + 7.84591513633541 7.85454837467817 7.88054465244880 + 8.77130607249071 8.79175486116709 17.4544527223673 + 19.5950042446086 19.6079016927691 19.6466484260471 + 20.2525868977390 20.2782581109134 3.653944016491108E-002 + 0.480793884250359 1.29738135003897 1.30567231576761 + 1.57753595998507 3.88502890733051 3.90328449429706 + 4.23536843850693 6.73312857246772 6.74323629466216 + 6.76354053408824 9.62161247020276 9.65141280307506 + 10.8010058982719 16.7202483881212 16.7374936618563 + 16.7720935605183 23.2697192825897 23.3066653222597 + 27.3969607115783 3.653944016491768E-002 0.480793884250342 + 1.29738135003896 1.30567231576761 1.57753595998502 + 3.88502890733051 3.90328449429708 4.23536843850687 + 6.73312857246771 6.74323629466216 6.76354053408824 + 9.62161247020273 9.65141280307505 10.8010058982718 + 16.7202483881212 16.7374936618563 16.7720935605183 + 23.2697192825898 23.3066653222597 27.3969607115783 + 0.360648159371380 1.43082614379005 3.05354578001714 + 3.06681592051507 3.75122233548584 7.85454837467821 + 7.88054465244887 8.79175486116707 19.6079016927692 + 19.6466484260471 20.2782581109135 + -1.31199838292031 -0.128665876997573 3.885869423509652E-002 + 4.659942030567418E-002 0.185214057499363 0.503248519339307 + 0.528620050902301 1.21584982521229 1.29956667651825 + 1.30439720090790 1.31911886880773 1.62938709677545 + 1.68057042127668 3.89866415086607 3.91142099284925 + 3.95012454818088 4.28866758394052 4.30949300326693 + 4.36611237264073 6.73974420310370 6.74558818360562 + 6.76318439414639 6.79273042674041 9.64701624426418 + 9.66886069520592 9.73472842057631 10.8411348880843 + 10.9264387838655 14.3291034928142 16.7351590435880 + 16.7455238948193 16.7767050535172 16.8289666589860 + 23.2957703500928 23.3215803695122 23.3993131550200 + 27.4156813155085 27.4906884545487 74.1603392603729 + -0.331699444066696 -7.876656360976172E-002 0.111683973034035 + 0.359702690339151 0.368186645206140 0.677310622631964 + 1.43950694235848 1.46716874268865 2.13397666183199 + 3.05530500896040 3.06556592727170 3.08626791540267 + 3.77689003995287 3.83140811281624 5.77404436643127 + 7.86430525280083 7.88624721735937 7.93048449840629 + 8.82152465838641 8.89941796239576 17.5401847621790 + 19.6241036441977 19.6575420490685 19.7245566775378 + 20.2989949123295 20.3825404405279 -0.331699444066689 + -7.876656360976374E-002 0.111683973034028 0.359702690339151 + 0.368186645206137 0.677310622631986 1.43950694235847 + 1.46716874268865 2.13397666183192 3.05530500896041 + 3.06556592727170 3.08626791540268 3.77689003995288 + 3.83140811281623 5.77404436643121 7.86430525280084 + 7.88624721735935 7.93048449840627 8.82152465838640 + 8.89941796239575 17.5401847621807 19.6241036441976 + 19.6575420490686 19.7245566775378 20.2989949123295 + 20.3825404405280 4.659942030567881E-002 0.528620050902304 + 1.30439720090790 1.31911886880775 1.68057042127668 + 3.91142099284927 3.95012454818092 4.36611237264081 + 6.74558818360564 6.76318439414641 6.79273042674052 + 9.66886069520593 9.73472842057634 10.9264387838656 + 16.7455238948193 16.7767050535173 16.8289666589860 + 23.3215803695123 23.3993131550202 27.4906884545488 + -0.398331366159363 -8.552141106251206E-002 9.615904187453052E-002 + 0.358652657222661 0.362860297674837 0.645227544697932 + 1.43605910263544 1.44984031709898 2.08056869745784 + 3.05402648604438 3.05914599934875 3.07459292978455 + 3.77013331460912 3.79722119597427 5.70071100023141 + 7.86157056827845 7.87251999685561 7.90554211015552 + 8.81188181799382 8.85056925629808 17.4749000657727 + 19.6199260980442 19.6366389902563 19.6868346486938 + 20.2886392575362 20.3301710652382 4.082359704550455E-002 + 0.509702609208979 1.30077094724571 1.31048690281255 + 1.64224963497575 3.90184812098127 3.92745934939072 + 4.31062264593248 6.74120420300826 6.75290815886561 + 6.77644578548482 9.65247333093527 9.69623636221170 + 10.8621657607008 16.7377489113880 16.7585001991557 + 16.8001770525442 23.3022182722051 23.3539127834637 + 27.4342934436351 4.082359704550129E-002 0.509702609208973 + 1.30077094724571 1.31048690281254 1.64224963497572 + 3.90184812098128 3.92745934939072 4.31062264593247 + 6.74120420300826 6.75290815886560 6.77644578548482 + 9.65247333093527 9.69623636221170 10.8621657607008 + 16.7377489113880 16.7585001991556 16.8001770525442 + 23.3022182722051 23.3539127834637 27.4342934436351 + 0.362860297674841 1.44984031709898 3.05914599934876 + 3.07459292978457 3.79722119597427 7.87251999685565 + 7.90554211015560 8.85056925629808 19.6366389902564 + 19.6868346486938 20.3301710652383 + @CHECKOUT-I, Total execution time (CPU/WALL): 19.04/ 397.93 seconds. +--executable xvtran finished with status 0 in 397.97 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18583924 + PPPH 1205310 + PPHH 20216 + PHPH 13765 + PHHH 500 + HHHH 9 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37957210 + PPPH1H 1231982 + PPPH2H 410070 + PPHH 13617 + PHPH1P 2438 + PHPH2P 14088 + PHHH1P 88 + PHHH2P 186 + HHHH 3 + + TOTAL 39629682 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.888058516095 a.u. + E2(AA) = -0.014630379183 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.068590003830 a.u. + E2(SINGLE) = -0.004100346211 a.u. + E2(TOT) = -0.083220383013 a.u. + Total MP2 energy = -53.975379245319 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 96 14]-0.01143 [ 3 2 71 46]-0.01030 [ 3 1 162 112] 0.01028 +[ 2 1 142 112] 0.01028 [ 3 2 93 8]-0.01005 [ 2 1 139 112]-0.00993 +[ 3 1 159 112]-0.00993 [ 3 2 96 8] 0.00955 [ 3 2 93 14] 0.00955 +[ 3 2 71 49]-0.00789 [ 3 2 74 46]-0.00789 [ 3 2 74 49]-0.00756 +[ 3 2 71 43]-0.00746 [ 3 2 68 46]-0.00746 [ 3 2 96 20] 0.00646 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0527217258. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.06316 [ 3 1 162 112] 0.01998 [ 2 1 142 112] 0.01998 +[ 3 1 96 40] 0.01910 [ 2 1 96 66] 0.01910 [ 2 1 14 40] 0.01910 +[ 3 1 14 66]-0.01910 [ 2 1 139 112]-0.01863 [ 3 1 159 112]-0.01863 +[ 3 1 8 66] 0.01825 [ 3 1 93 40]-0.01825 [ 2 1 93 66]-0.01825 +[ 2 1 8 40]-0.01825 [ 1 1 112 114]-0.01540 [ 1 1 114 112]-0.01269 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1304283259. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.07/ 17.61 seconds. +--executable xintprc finished with status 0 in 17.75 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.087378614518 a.u. + The total correlation energy is -0.098854522779 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.25739922E-01. + Largest element of DIIS residual : -0.25739922E-01. + The total correlation energy is -0.102657969417 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13240255E-01. + Largest element of DIIS residual : -0.52396422E-02. + The total correlation energy is -0.105025613475 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28237256E-02. + Largest element of DIIS residual : -0.49782867E-03. + The total correlation energy is -0.105372342133 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.37148818E-03. + Largest element of DIIS residual : -0.89876489E-04. + The total correlation energy is -0.105403032377 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.25889454E-04. + Largest element of DIIS residual : 0.18326109E-04. + The total correlation energy is -0.105399829696 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72092531E-05. + Largest element of DIIS residual : -0.57674683E-05. + The total correlation energy is -0.105400342811 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.18788798E-05. + Largest element of DIIS residual : 0.11847407E-05. + The total correlation energy is -0.105400398697 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.64769582E-06. + Largest element of DIIS residual : 0.36003213E-06. + The total correlation energy is -0.105400368003 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.19138042E-06. + Largest element of DIIS residual : 0.92728390E-07. + The total correlation energy is -0.105400352237 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.44794379E-07. + Largest element of DIIS residual : 0.26252904E-07. + The total correlation energy is -0.105400348452 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.16657833E-07. + Largest element of DIIS residual : 0.10507903E-07. + The total correlation energy is -0.105400347334 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.54129674E-08. + Largest element of DIIS residual : 0.27489519E-08. + The total correlation energy is -0.105400346891 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.15658260E-08. + Largest element of DIIS residual : 0.72523947E-09. + The total correlation energy is -0.105400346720 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.41040592E-09. + Largest element of DIIS residual : 0.13443939E-09. + The total correlation energy is -0.105400346660 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.64254435E-10. + Largest element of DIIS residual : -0.54372246E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.105400346652 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01613 [ 1 4 ] 0.01322 [ 1 10 ] 0.01266 +[ 1 15 ]-0.01086 [ 1 9 ] 0.00950 [ 1 19 ]-0.00628 +[ 1 5 ]-0.00400 [ 2 46 ] 0.00139 [ 3 71 ] 0.00139 +[ 1 21 ] 0.00125 [ 3 74 ] 0.00123 [ 2 49 ] 0.00123 +[ 1 29 ]-0.00115 [ 2 43 ] 0.00035 [ 3 68 ] 0.00035 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 88 symmetry allowed elements): 0.0294834919. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 71 46]-0.01274 [ 3 2 96 14]-0.01199 [ 3 2 93 8]-0.01028 +[ 3 1 159 112]-0.01013 [ 2 1 139 112]-0.01013 [ 3 2 96 8] 0.00999 +[ 3 2 93 14] 0.00999 [ 3 1 162 112] 0.00980 [ 2 1 142 112] 0.00980 +[ 3 2 71 49]-0.00964 [ 3 2 74 46]-0.00964 [ 3 2 71 43]-0.00924 +[ 3 2 68 46]-0.00924 [ 3 2 74 49]-0.00884 [ 3 1 71 10]-0.00760 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0580403097. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 12 ] 0.02171 [ 1 6 ]-0.02160 [ 1 5 ] 0.01115 +[ 1 3 ] 0.01005 [ 1 2 ]-0.01001 [ 1 17 ] 0.00901 +[ 1 8 ]-0.00630 [ 1 18 ] 0.00466 [ 1 27 ] 0.00190 +[ 1 14 ] 0.00046 [ 1 29 ] 0.00040 [ 1 9 ] 0.00031 +[ 1 24 ] 0.00020 [ 1 37 ]-0.00009 [ 1 34 ]-0.00003 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0375515044. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.11686 [ 1 1 112 114]-0.02713 [ 2 1 139 112]-0.02528 +[ 3 1 159 112]-0.02528 [ 3 1 162 112] 0.02526 [ 2 1 142 112] 0.02526 +[ 3 1 8 66] 0.02447 [ 3 1 93 40]-0.02447 [ 2 1 8 40]-0.02447 +[ 2 1 93 66]-0.02447 [ 3 1 96 40] 0.02381 [ 2 1 14 40] 0.02381 +[ 2 1 96 66] 0.02381 [ 3 1 14 66]-0.02381 [ 1 1 114 112]-0.02301 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1886183094. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.087378614518 -53.975437130613 DIIS + 1 -0.098854522779 -53.986913038874 DIIS + 2 -0.102657969417 -53.990716485512 DIIS + 3 -0.105025613475 -53.993084129570 DIIS + 4 -0.105372342133 -53.993430858228 DIIS + 5 -0.105403032377 -53.993461548473 DIIS + 6 -0.105399829696 -53.993458345791 DIIS + 7 -0.105400342811 -53.993458858906 DIIS + 8 -0.105400398697 -53.993458914792 DIIS + 9 -0.105400368003 -53.993458884099 DIIS + 10 -0.105400352237 -53.993458868333 DIIS + 11 -0.105400348452 -53.993458864547 DIIS + 12 -0.105400347334 -53.993458863430 DIIS + 13 -0.105400346891 -53.993458862986 DIIS + 14 -0.105400346720 -53.993458862816 DIIS + 15 -0.105400346652 -53.993458862747 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000029578128269 + @TRPS2-I, E4ST B 0.000007224896546 + E(CCSD) = -53.993458862747 + E(CCSD(T)) = -53.995495261774 + @CHECKOUT-I, Total execution time (CPU/WALL): 12.80/ 6.42 seconds. +--executable xvcc finished with status 0 in 6.47 seconds (walltime). + The final electronic energy is -53.995495261774344 a.u. + This computation required 490.77 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt b/N+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt new file mode 100644 index 0000000..f6f5b8c --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt @@ -0,0 +1,1700 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra323 + Sun 24 Mar 2024 03:40:07 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 2.44 seconds. +--executable xjoda finished with status 0 in 3.12 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.590000000000000E-006 -1.230000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.351000000000000E-005 -9.580000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289300000000000E-004 -5.051000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650200000000000E-004 -2.126400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502190000000000E-003 -7.753400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129212000000000E-002 -2.506240000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261283000000000E-002 -7.365290000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329727000000001E-002 -1.930167000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985660000000 -4.471738000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003510000000 -8.606647000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159320000000 -0.133296270000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482690000000 -0.105965480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988409000000000E-002 0.134667340000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246630000000000E-003 0.433940070000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040110000000000E-003 0.452949020000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265900000000000E-004 0.134021640000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484100000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276340000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702420000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518943000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015050000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792090000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264780000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936550000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947929000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 480501 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112177 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362297 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108923 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 62.84/ 63.01 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 63.00/ 63.49 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 63.56 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.671045856424662 0.1074438650D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.792165929882941 0.1056221853D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852272003334896 0.1320862639D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887213041917583 0.3281453640D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.888026821288513 0.5564005968D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.888056491501800 0.7632919460D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.888058266002048 0.2282164878D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.888058536072784 0.5805283585D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.888058536449300 0.2040899950D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.888058536458878 0.6127376603D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.888058536459432 0.1196866980D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.888058536459830 0.3848325225D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.888058536459958 0.3123290515D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.888058536459958 0.2220467837D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.888058536459397 0.4681244720D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3207461033 -444.1100795904 Ag Ag (1) + 2 2 -1.6128413684 -43.8876448392 Ag Ag (1) + 3 67 -1.1101374530 -30.2083758611 u B3u (3) + 4 41 -1.1101374530 -30.2083758611 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 113 -0.4673035296 -12.7159755081 Au B1u (5) + 6 3 -0.1366531323 -3.7185207750 Ag Ag (1) + 7 68 -0.0939303667 -2.5559752223 u B3u (3) + 8 42 -0.0939303667 -2.5559752223 u B2u (2) + 9 114 -0.0888050871 -2.4165092738 Au B1u (5) + 10 4 0.0357397887 0.9725290938 Ag Ag (1) + 11 159 0.0365394400 0.9942887106 g B2g (7) + 12 139 0.0365394400 0.9942887106 g B3g (6) + 13 93 0.0391454746 1.0652025189 g B1g (4) + 14 5 0.0391454746 1.0652025189 g Ag (1) + 15 69 0.0725554874 1.9743351859 u B3u (3) + 16 43 0.0725554874 1.9743351859 u B2u (2) + 17 115 0.0879910821 2.3943590697 Au B1u (5) + 18 6 0.1651689770 4.4944763584 Ag Ag (1) + 19 116 0.3571269164 9.7179174451 Au B1u (5) + 20 70 0.3580032393 9.7417634040 u B3u (3) + 21 44 0.3580032393 9.7417634040 u B2u (2) + 22 179 0.3606481591 9.8137353295 u Au (8) + 23 117 0.3606481591 9.8137353295 u B1u (5) + 24 71 0.3651161700 9.9353160865 u B3u (3) + 25 45 0.3651161700 9.9353160865 u B2u (2) + 26 7 0.4774453944 12.9919496804 g Ag (1) + 27 94 0.4774453944 12.9919496804 g B1g (4) + 28 160 0.4807938864 13.0830667798 g B2g (7) + 29 140 0.4807938864 13.0830667798 g B3g (6) + 30 8 0.4821001766 13.1186127438 Ag Ag (1) + 31 72 0.5970306778 16.2460306747 u B3u (3) + 32 46 0.5970306778 16.2460306747 u B2u (2) + 33 118 0.6283148679 17.0973167672 Au B1u (5) + 34 9 1.1681965909 31.7882453218 Ag Ag (1) + 35 10 1.2963514268 35.2755156962 Ag Ag (1) + 36 161 1.2973813502 35.3035413370 g B2g (7) + 37 141 1.2973813502 35.3035413370 g B3g (6) + 38 11 1.3004806772 35.3878783119 g Ag (1) + 39 95 1.3004806772 35.3878783119 g B1g (4) + 40 162 1.3056723161 35.5291499870 g B2g (7) + 41 142 1.3056723161 35.5291499870 g B3g (6) + 42 12 1.3129793102 35.7279834055 g Ag (1) + 43 96 1.3129793102 35.7279834055 g B1g (4) + 44 119 1.4230895996 38.7242367085 Au B1u (5) + 45 73 1.4250217331 38.7768127321 u B3u (3) + 46 47 1.4250217331 38.7768127321 u B2u (2) + 47 180 1.4308261464 38.9347588477 u Au (8) + 48 120 1.4308261464 38.9347588477 u B1u (5) + 49 74 1.4405407960 39.1991079021 u B3u (3) + 50 48 1.4405407960 39.1991079021 u B2u (2) + 51 13 1.5676287912 42.6573480659 g Ag (1) + 52 97 1.5676287912 42.6573480659 g B1g (4) + 53 163 1.5775359588 42.9269358023 g B2g (7) + 54 143 1.5775359588 42.9269358023 g B3g (6) + 55 14 1.5812203143 43.0271922117 Ag Ag (1) + 56 75 2.0308956805 55.2634810063 u B3u (3) + 57 49 2.0308956805 55.2634810063 u B2u (2) + 58 121 2.0553759898 55.9296240888 Au B1u (5) + 59 122 3.0491435783 82.9714149513 Au B1u (5) + 60 76 3.0502431440 83.0013356552 u B3u (3) + 61 50 3.0502431440 83.0013356552 u B2u (2) + 62 123 3.0535457820 83.0912050026 u B1u (5) + 63 181 3.0535457820 83.0912050026 u Au (8) + 64 51 3.0590633729 83.2413462848 u B2u (2) + 65 77 3.0590633729 83.2413462848 u B3u (3) + 66 124 3.0668159226 83.4523038861 B1u (5) + 67 182 3.0668159226 83.4523038861 Au (8) + 68 52 3.0768318823 83.7248520054 u B2u (2) + 69 78 3.0768318823 83.7248520054 u B3u (3) + 70 125 3.7386542262 101.7339535495 Au B1u (5) + 71 79 3.7417949764 101.8194177065 u B3u (3) + 72 53 3.7417949764 101.8194177065 u B2u (2) + 73 126 3.7512223355 102.0759491909 u B1u (5) + 74 183 3.7512223355 102.0759491910 u Au (8) + 75 80 3.7669617063 102.5042392430 u B3u (3) + 76 54 3.7669617063 102.5042392430 u B2u (2) + 77 15 3.8827466549 105.6549078720 Ag Ag (1) + 78 144 3.8850289110 105.7170112162 g B3g (6) + 79 164 3.8850289110 105.7170112162 g B2g (7) + 80 16 3.8918767257 105.9033497292 g Ag (1) + 81 98 3.8918767257 105.9033497292 g B1g (4) + 82 165 3.9032844979 106.2137709925 g B2g (7) + 83 145 3.9032844979 106.2137709925 g B3g (6) + 84 17 3.9192070133 106.6470446635 g Ag (1) + 85 99 3.9192070133 106.6470446635 g B1g (4) + 86 18 4.2282819133 115.0574002660 Ag Ag (1) + 87 166 4.2353684441 115.2502345729 g B2g (7) + 88 146 4.2353684441 115.2502345729 g B3g (6) + 89 19 4.2370727961 115.2966123491 g Ag (1) + 90 100 4.2370727961 115.2966123491 g B1g (4) + 91 20 4.2469833427 115.5662920309 Ag Ag (1) + 92 127 5.6717707490 154.3367284068 Au B1u (5) + 93 55 5.6762177452 154.4577373269 u B2u (2) + 94 81 5.6762177452 154.4577373269 u B3u (3) + 95 21 6.7318671756 183.1834187119 Ag Ag (1) + 96 147 6.7331285779 183.2177432156 g B3g (6) + 97 167 6.7331285779 183.2177432156 g B2g (7) + 98 22 6.7369155308 183.3207914422 g Ag (1) + 99 101 6.7369155308 183.3207914422 g B1g (4) + 100 168 6.7432363002 183.4927883205 g B2g (7) + 101 148 6.7432363002 183.4927883205 g B3g (6) + 102 23 6.7521047596 183.7341113711 g Ag (1) + 103 102 6.7521047596 183.7341113711 g B1g (4) + 104 169 6.7635405397 184.0452947662 XXXX XXXX (7) + 105 149 6.7635405397 184.0452947662 XXXX XXXX (6) + 106 24 6.7775692444 184.4270352301 XXXX XXXX (1) + 107 103 6.7775692444 184.4270352301 XXXX XXXX (4) + 108 128 7.8459151391 213.4982049737 Au B1u (5) + 109 56 7.8480719441 213.5568946229 u B2u (2) + 110 82 7.8480719441 213.5568946229 u B3u (3) + 111 129 7.8545483775 213.7331273336 u B1u (5) + 112 184 7.8545483775 213.7331273336 u Au (8) + 113 57 7.8653625275 214.0273953167 u B2u (2) + 114 83 7.8653625275 214.0273953167 u B3u (3) + 115 130 7.8805446554 214.4405220191 B1u (5) + 116 185 7.8805446554 214.4405220191 Au (8) + 117 58 7.9001373667 214.9736667973 u B2u (2) + 118 84 7.9001373667 214.9736667973 u B3u (3) + 119 131 8.7713060731 238.6793724745 Au B1u (5) + 120 59 8.7764124250 238.8183233737 u B2u (2) + 121 85 8.7764124250 238.8183233737 u B3u (3) + 122 186 8.7917548617 239.2358123007 u Au (8) + 123 132 8.7917548617 239.2358123007 u B1u (5) + 124 86 8.8174107488 239.9339444820 u B3u (3) + 125 60 8.8174107488 239.9339444820 u B2u (2) + 126 25 9.6178841370 261.7159327496 Ag Ag (1) + 127 170 9.6216124672 261.8173857705 g B2g (7) + 128 150 9.6216124672 261.8173857705 g B3g (6) + 129 26 9.6327933394 262.1216327705 g Ag (1) + 130 104 9.6327933394 262.1216327705 g B1g (4) + 131 171 9.6514128004 262.6282940627 g B2g (7) + 132 151 9.6514128004 262.6282940627 g B3g (6) + 133 105 9.6774431807 263.3366167207 g B1g (4) + 134 27 9.6774431807 263.3366167207 g Ag (1) + 135 28 10.7935167596 293.7065227795 Ag Ag (1) + 136 172 10.8010059157 293.9103130780 g B2g (7) + 137 152 10.8010059157 293.9103130780 g B3g (6) + 138 29 10.8238136563 294.5309432504 g Ag (1) + 139 106 10.8238136563 294.5309432504 g B1g (4) + 140 30 14.2772359642 388.5033417130 Ag Ag (1) + 141 31 16.7180952736 454.9225002089 Ag Ag (1) + 142 153 16.7202483838 454.9810893136 g B3g (6) + 143 173 16.7202483838 454.9810893136 g B2g (7) + 144 32 16.7267111093 455.1569490154 g Ag (1) + 145 107 16.7267111093 455.1569490154 g B1g (4) + 146 154 16.7374936576 455.4503570719 g B3g (6) + 147 174 16.7374936576 455.4503570719 g B2g (7) + 148 33 16.7526131145 455.8617784110 g Ag (1) + 149 108 16.7526131145 455.8617784110 g B1g (4) + 150 155 16.7720935565 456.3918681858 XXXX XXXX (6) + 151 175 16.7720935565 456.3918681858 XXXX XXXX (7) + 152 34 16.7959662121 457.0414761715 XXXX XXXX (1) + 153 109 16.7959662121 457.0414761716 XXXX XXXX (4) + 154 133 17.4544679208 474.9602186370 Au B1u (5) + 155 87 17.4757543518 475.5394518698 u B3u (3) + 156 61 17.4757543518 475.5394518698 u B2u (2) + 157 134 19.5950042404 533.2071731100 Au B1u (5) + 158 88 19.5982277912 533.2948903860 u B3u (3) + 159 62 19.5982277912 533.2948903860 u B2u (2) + 160 135 19.6079016886 533.5581305188 u B1u (5) + 161 187 19.6079016886 533.5581305188 u Au (8) + 162 63 19.6240359845 533.9971670297 u B2u (2) + 163 89 19.6240359845 533.9971670297 u B3u (3) + 164 136 19.6466484221 534.6124827395 B1u (5) + 165 188 19.6466484221 534.6124827396 Au (8) + 166 90 19.6757657264 535.4048048703 u B3u (3) + 167 64 19.6757657264 535.4048048703 u B2u (2) + 168 137 20.2525869228 551.1009075993 Au B1u (5) + 169 91 20.2589944096 551.2752641782 u B3u (3) + 170 65 20.2589944096 551.2752641782 u B2u (2) + 171 138 20.2782581357 551.7994568141 u B1u (5) + 172 189 20.2782581357 551.7994568141 u Au (8) + 173 66 20.3105105030 552.6770883477 u B2u (2) + 174 92 20.3105105030 552.6770883477 u B3u (3) + 175 35 23.2651054201 633.0757034287 Ag Ag (1) + 176 156 23.2697192949 633.2012533451 g B3g (6) + 177 176 23.2697192949 633.2012533451 g B2g (7) + 178 36 23.2835667762 633.5780624676 g Ag (1) + 179 110 23.2835667762 633.5780624676 g B1g (4) + 180 177 23.3066653346 634.2066061942 g B2g (7) + 181 157 23.3066653346 634.2066061942 g B3g (6) + 182 37 23.3390437957 635.0876689141 g Ag (1) + 183 111 23.3390437957 635.0876689141 g B1g (4) + 184 38 27.3863602237 745.2207479780 Ag Ag (1) + 185 158 27.3969607487 745.5092029288 g B3g (6) + 186 178 27.3969607487 745.5092029288 g B2g (7) + 187 39 27.4289631180 746.3800316678 g Ag (1) + 188 112 27.4289631180 746.3800316678 g B1g (4) + 189 40 74.1397779062 2017.4459217966 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2485567499 -442.1457074173 Ag Ag (1) + 2 2 -1.3119983948 -35.7012913403 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 113 -0.3983313619 -10.8391474096 Au B1u (5) + 4 41 -0.3316994398 -9.0260006286 u B2u (2) + 5 67 -0.3316994398 -9.0260006286 u B3u (3) + 6 3 -0.1286658821 -3.5011766470 Ag Ag (1) + 7 114 -0.0855214110 -2.3271559047 Au B1u (5) + 8 42 -0.0787665635 -2.1433471598 u B2u (2) + 9 68 -0.0787665635 -2.1433471598 u B3u (3) + 10 4 0.0388586941 1.0573988233 Ag Ag (1) + 11 139 0.0408235969 1.1108665471 g B3g (6) + 12 159 0.0408235969 1.1108665471 g B2g (7) + 13 5 0.0465994202 1.2680346893 g Ag (1) + 14 93 0.0465994202 1.2680346893 g B1g (4) + 15 115 0.0961590448 2.6166206352 Au B1u (5) + 16 69 0.1116839765 3.0390755043 u B3u (3) + 17 43 0.1116839765 3.0390755043 u B2u (2) + 18 6 0.1852140738 5.0399311740 Ag Ag (1) + 19 116 0.3586526569 9.7594349537 Au B1u (5) + 20 44 0.3597026900 9.7880078076 u B2u (2) + 21 70 0.3597026900 9.7880078076 u B3u (3) + 22 179 0.3628602974 9.8739306721 u Au (8) + 23 117 0.3628602974 9.8739306721 u B1u (5) + 24 45 0.3681866449 10.0188679581 u B2u (2) + 25 71 0.3681866449 10.0188679581 u B3u (3) + 26 7 0.5032485216 13.6940884662 Ag Ag (1) + 27 140 0.5097026117 13.8697131878 g B3g (6) + 28 160 0.5097026117 13.8697131878 g B2g (7) + 29 8 0.5286200536 14.3844829517 g Ag (1) + 30 94 0.5286200536 14.3844829517 g B1g (4) + 31 118 0.6452275393 17.5575339517 Au B1u (5) + 32 72 0.6773106168 18.4305588738 u B3u (3) + 33 46 0.6773106168 18.4305588738 u B2u (2) + 34 9 1.2158491789 33.0849381637 Ag Ag (1) + 35 10 1.2995666767 35.3630070939 Ag Ag (1) + 36 141 1.3007709475 35.3957769668 g B3g (6) + 37 161 1.3007709475 35.3957769668 g B2g (7) + 38 11 1.3043972012 35.4944523466 g Ag (1) + 39 95 1.3043972012 35.4944523466 g B1g (4) + 40 142 1.3104869031 35.6601615617 g B3g (6) + 41 162 1.3104869031 35.6601615617 g B2g (7) + 42 12 1.3191188692 35.8950493006 g Ag (1) + 43 96 1.3191188692 35.8950493006 g B1g (4) + 44 119 1.4360591058 39.0771549118 Au B1u (5) + 45 47 1.4395069455 39.1709754011 u B2u (2) + 46 73 1.4395069455 39.1709754011 u B3u (3) + 47 180 1.4498403203 39.4521608256 u Au (8) + 48 120 1.4498403203 39.4521608256 u B1u (5) + 49 74 1.4671687461 39.9236912638 u B3u (3) + 50 48 1.4671687461 39.9236912638 u B2u (2) + 51 13 1.6293870956 44.3378769646 Ag Ag (1) + 52 163 1.6422496339 44.6878844253 g B2g (7) + 53 143 1.6422496339 44.6878844253 g B3g (6) + 54 14 1.6805704203 45.7306460373 g Ag (1) + 55 97 1.6805704203 45.7306460373 g B1g (4) + 56 121 2.0805688021 56.6151553653 Au B1u (5) + 57 75 2.1339767706 58.0684600726 u B3u (3) + 58 49 2.1339767706 58.0684600726 u B2u (2) + 59 122 3.0540264882 83.1042856847 Au B1u (5) + 60 50 3.0553050112 83.1390760625 u B2u (2) + 61 76 3.0553050112 83.1390760625 u B3u (3) + 62 123 3.0591460016 83.2435947260 u B1u (5) + 63 181 3.0591460016 83.2435947260 u Au (8) + 64 51 3.0655659296 83.4182898484 u B2u (2) + 65 77 3.0655659296 83.4182898484 u B3u (3) + 66 124 3.0745929322 83.6639270781 B1u (5) + 67 182 3.0745929322 83.6639270781 Au (8) + 68 52 3.0862679180 83.9816195922 u B2u (2) + 69 78 3.0862679180 83.9816195922 u B3u (3) + 70 125 3.7701333139 102.5905430735 Au B1u (5) + 71 79 3.7768900392 102.7744029176 u B3u (3) + 72 53 3.7768900392 102.7744029176 u B2u (2) + 73 183 3.7972211953 103.3276417997 u Au (8) + 74 126 3.7972211953 103.3276417997 u B1u (5) + 75 80 3.8314081122 104.2579151022 u B3u (3) + 76 54 3.8314081122 104.2579151022 u B2u (2) + 77 15 3.8986641548 106.0880450632 Ag Ag (1) + 78 164 3.9018481249 106.1746852952 g B2g (7) + 79 144 3.9018481249 106.1746852952 g B3g (6) + 80 16 3.9114209968 106.4351763834 g Ag (1) + 81 98 3.9114209968 106.4351763834 g B1g (4) + 82 145 3.9274593535 106.8716022550 g B3g (6) + 83 165 3.9274593535 106.8716022550 g B2g (7) + 84 17 3.9501245524 107.4883536727 g Ag (1) + 85 99 3.9501245524 107.4883536727 g B1g (4) + 86 18 4.2886673352 116.7005711320 Ag Ag (1) + 87 19 4.3094921073 117.2672419911 Ag Ag (1) + 88 166 4.3106226523 117.2980056837 g B2g (7) + 89 146 4.3106226523 117.2980056837 g B3g (6) + 90 20 4.3661123794 118.8079579235 g Ag (1) + 91 100 4.3661123794 118.8079579235 g B1g (4) + 92 127 5.7007108694 155.1242291198 Au B1u (5) + 93 55 5.7740442334 157.1197314029 u B2u (2) + 94 81 5.7740442334 157.1197314029 u B3u (3) + 95 21 6.7397442088 183.3977636847 Ag Ag (1) + 96 147 6.7412042088 183.4374923022 g B3g (6) + 97 167 6.7412042088 183.4374923022 g B2g (7) + 98 22 6.7455881894 183.5567864800 g Ag (1) + 99 101 6.7455881894 183.5567864800 g B1g (4) + 100 168 6.7529081647 183.7559731349 g B2g (7) + 101 148 6.7529081647 183.7559731349 g B3g (6) + 102 23 6.7631844001 184.0356037152 g Ag (1) + 103 102 6.7631844001 184.0356037152 g B1g (4) + 104 169 6.7764457915 184.3964645222 XXXX XXXX (7) + 105 149 6.7764457915 184.3964645222 XXXX XXXX (6) + 106 24 6.7927304329 184.8395921425 XXXX XXXX (1) + 107 103 6.7927304329 184.8395921425 XXXX XXXX (4) + 108 128 7.8615705707 213.9242109255 Au B1u (5) + 109 56 7.8643052552 213.9986254745 u B2u (2) + 110 82 7.8643052552 213.9986254745 u B3u (3) + 111 129 7.8725199993 214.2221600246 u B1u (5) + 112 184 7.8725199993 214.2221600246 u Au (8) + 113 57 7.8862472198 214.5956966847 u B2u (2) + 114 83 7.8862472198 214.5956966847 u B3u (3) + 115 130 7.9055421126 215.1207374103 B1u (5) + 116 185 7.9055421126 215.1207374103 Au (8) + 117 84 7.9304845008 215.7994542999 u B3u (3) + 118 58 7.9304845008 215.7994542999 u B2u (2) + 119 131 8.8118818197 239.7834946717 Au B1u (5) + 120 85 8.8215246602 240.0458896999 u B3u (3) + 121 59 8.8215246602 240.0458896999 u B2u (2) + 122 132 8.8505692582 240.8362333943 u B1u (5) + 123 186 8.8505692582 240.8362333943 u Au (8) + 124 86 8.8994179648 242.1654742772 u B3u (3) + 125 60 8.8994179648 242.1654742772 u B2u (2) + 126 25 9.6470162408 262.5086575956 Ag Ag (1) + 127 150 9.6524733275 262.6571524737 g B3g (6) + 128 170 9.6524733275 262.6571524737 g B2g (7) + 129 26 9.6688606918 263.1030753270 g Ag (1) + 130 104 9.6688606918 263.1030753270 g B1g (4) + 131 151 9.6962363589 263.8480051000 g B3g (6) + 132 171 9.6962363589 263.8480051000 g B2g (7) + 133 27 9.7347284174 264.8954272613 g Ag (1) + 134 105 9.7347284174 264.8954272613 g B1g (4) + 135 28 10.8411349011 295.0022782862 Ag Ag (1) + 136 172 10.8621657782 295.5745575442 g B2g (7) + 137 152 10.8621657782 295.5745575442 g B3g (6) + 138 29 10.9264388015 297.3235154230 g Ag (1) + 139 106 10.9264388015 297.3235154230 g B1g (4) + 140 30 14.3290101256 389.9121882689 Ag Ag (1) + 141 31 16.7351590389 455.3868288666 Ag Ag (1) + 142 173 16.7377489067 455.4573027524 g B2g (7) + 143 153 16.7377489067 455.4573027524 g B3g (6) + 144 32 16.7455238901 455.6688708078 g Ag (1) + 145 107 16.7455238901 455.6688708078 g B1g (4) + 146 154 16.7585001945 456.0219740008 g B3g (6) + 147 174 16.7585001945 456.0219740008 g B2g (7) + 148 33 16.7767050489 456.5173532734 g Ag (1) + 149 108 16.7767050489 456.5173532734 g B1g (4) + 150 155 16.8001770479 457.1560588392 XXXX XXXX (6) + 151 175 16.8001770479 457.1560588392 XXXX XXXX (7) + 152 34 16.8289666544 457.9394638594 XXXX XXXX (1) + 153 109 16.8289666544 457.9394638594 XXXX XXXX (4) + 154 133 17.4749152526 475.5166188212 Au B1u (5) + 155 61 17.5401999147 477.2931047919 u B2u (2) + 156 87 17.5401999147 477.2931047919 u B3u (3) + 157 134 19.6199260945 533.8853312375 Au B1u (5) + 158 62 19.6241036407 533.9990080487 u B2u (2) + 159 88 19.6241036407 533.9990080487 u B3u (3) + 160 135 19.6366389869 534.3401121600 u B1u (5) + 161 187 19.6366389869 534.3401121600 u Au (8) + 162 63 19.6575420459 534.9089133137 u B2u (2) + 163 89 19.6575420459 534.9089133137 u B3u (3) + 164 136 19.6868346459 535.7060054815 B1u (5) + 165 188 19.6868346459 535.7060054815 Au (8) + 166 90 19.7245566751 536.7324740820 u B3u (3) + 167 64 19.7245566751 536.7324740820 u B2u (2) + 168 137 20.2886392832 552.0819421983 Au B1u (5) + 169 91 20.2989949377 552.3637338845 u B3u (3) + 170 65 20.2989949377 552.3637338845 u B2u (2) + 171 138 20.3301710901 553.2120801190 u B1u (5) + 172 189 20.3301710901 553.2120801190 u Au (8) + 173 66 20.3825404654 554.6371232695 u B2u (2) + 174 92 20.3825404654 554.6371232695 u B3u (3) + 175 35 23.2957703637 633.9101389651 Ag Ag (1) + 176 176 23.3022182859 634.0855958478 g B3g (7) + 177 156 23.3022182859 634.0855958478 g B2g (6) + 178 36 23.3215803834 634.6124653067 g Ag (1) + 179 110 23.3215803834 634.6124653067 g B1g (4) + 180 177 23.3539127977 635.4922750285 g B2g (7) + 181 157 23.3539127977 635.4922750285 g B3g (6) + 182 37 23.3993131698 636.7276819588 g Ag (1) + 183 111 23.3993131698 636.7276819588 g B1g (4) + 184 38 27.4156813460 746.0186162769 Ag Ag (1) + 185 158 27.4342934753 746.5250780644 g B3g (6) + 186 178 27.4342934753 746.5250780644 g B2g (7) + 187 39 27.4906884843 748.0596642773 g Ag (1) + 188 112 27.4906884843 748.0596642773 g B1g (4) + 189 40 74.1575748004 2017.9301999079 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 7.98/ 3.35 seconds. +--executable xvscf finished with status 0 in 3.42 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480501 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362297 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112177 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108923 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6128414 1 95 1.3129793 4 + 2 -1.1101375 2 96 1.5676288 4 + 3 -1.1101375 3 97 3.8918767 4 + 4 -0.1366531 1 98 3.9192070 4 + 5 0.0357398 1 99 4.2370728 4 + 6 0.0391455 1 100 6.7369155 4 + 7 0.1651690 1 101 6.7521048 4 + 8 0.4774454 1 102 6.7775692 4 + 9 0.4821002 1 103 9.6327933 4 + 10 1.1681966 1 104 9.6774432 4 + 11 1.2963514 1 105 10.8238137 4 + 12 1.3004807 1 106 16.7267111 4 + 13 1.3129793 1 107 16.7526131 4 + 14 1.5676288 1 108 16.7959662 4 + 15 1.5812203 1 109 23.2835668 4 + 16 3.8827467 1 110 23.3390438 4 + 17 3.8918767 1 111 27.4289631 4 + 18 3.9192070 1 112 -0.4673035 5 + 19 4.2282819 1 113 -0.0888051 5 + 20 4.2370728 1 114 0.0879911 5 + 21 4.2469833 1 115 0.3571269 5 + 22 6.7318672 1 116 0.3606482 5 + 23 6.7369155 1 117 0.6283149 5 + 24 6.7521048 1 118 1.4230896 5 + 25 6.7775692 1 119 1.4308261 5 + 26 9.6178841 1 120 2.0553760 5 + 27 9.6327933 1 121 3.0491436 5 + 28 9.6774432 1 122 3.0535458 5 + 29 10.7935168 1 123 3.0668159 5 + 30 10.8238137 1 124 3.7386542 5 + 31 14.2772360 1 125 3.7512223 5 + 32 16.7180953 1 126 5.6717707 5 + 33 16.7267111 1 127 7.8459151 5 + 34 16.7526131 1 128 7.8545484 5 + 35 16.7959662 1 129 7.8805447 5 + 36 23.2651054 1 130 8.7713061 5 + 37 23.2835668 1 131 8.7917549 5 + 38 23.3390438 1 132 17.4544679 5 + 39 27.3863602 1 133 19.5950042 5 + 40 27.4289631 1 134 19.6079017 5 + 41 74.1397779 1 135 19.6466484 5 + 42 -0.0939304 2 136 20.2525869 5 + 43 0.0725555 2 137 20.2782581 5 + 44 0.3580032 2 138 0.0365394 6 + 45 0.3651162 2 139 0.4807939 6 + 46 0.5970307 2 140 1.2973814 6 + 47 1.4250217 2 141 1.3056723 6 + 48 1.4405408 2 142 1.5775360 6 + 49 2.0308957 2 143 3.8850289 6 + 50 3.0502431 2 144 3.9032845 6 + 51 3.0590634 2 145 4.2353684 6 + 52 3.0768319 2 146 6.7331286 6 + 53 3.7417950 2 147 6.7432363 6 + 54 3.7669617 2 148 6.7635405 6 + 55 5.6762177 2 149 9.6216125 6 + 56 7.8480719 2 150 9.6514128 6 + 57 7.8653625 2 151 10.8010059 6 + 58 7.9001374 2 152 16.7202484 6 + 59 8.7764124 2 153 16.7374937 6 + 60 8.8174107 2 154 16.7720936 6 + 61 17.4757544 2 155 23.2697193 6 + 62 19.5982278 2 156 23.3066653 6 + 63 19.6240360 2 157 27.3969607 6 + 64 19.6757657 2 158 0.0365394 7 + 65 20.2589944 2 159 0.4807939 7 + 66 20.3105105 2 160 1.2973814 7 + 67 -0.0939304 3 161 1.3056723 7 + 68 0.0725555 3 162 1.5775360 7 + 69 0.3580032 3 163 3.8850289 7 + 70 0.3651162 3 164 3.9032845 7 + 71 0.5970307 3 165 4.2353684 7 + 72 1.4250217 3 166 6.7331286 7 + 73 1.4405408 3 167 6.7432363 7 + 74 2.0308957 3 168 6.7635405 7 + 75 3.0502431 3 169 9.6216125 7 + 76 3.0590634 3 170 9.6514128 7 + 77 3.0768319 3 171 10.8010059 7 + 78 3.7417950 3 172 16.7202484 7 + 79 3.7669617 3 173 16.7374937 7 + 80 5.6762177 3 174 16.7720936 7 + 81 7.8480719 3 175 23.2697193 7 + 82 7.8653625 3 176 23.3066653 7 + 83 7.9001374 3 177 27.3969607 7 + 84 8.7764124 3 178 0.3606482 8 + 85 8.8174107 3 179 1.4308261 8 + 86 17.4757544 3 180 3.0535458 8 + 87 19.5982278 3 181 3.0668159 8 + 88 19.6240360 3 182 3.7512223 8 + 89 19.6757657 3 183 7.8545484 8 + 90 20.2589944 3 184 7.8805447 8 + 91 20.3105105 3 185 8.7917549 8 + 92 0.0391455 4 186 19.6079017 8 + 93 0.4774454 4 187 19.6466484 8 + 94 1.3004807 4 188 20.2782581 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3119984 1 95 1.3191189 4 + 2 -0.1286659 1 96 1.6805704 4 + 3 0.0388587 1 97 3.9114210 4 + 4 0.0465994 1 98 3.9501246 4 + 5 0.1852141 1 99 4.3661124 4 + 6 0.5032485 1 100 6.7455882 4 + 7 0.5286201 1 101 6.7631844 4 + 8 1.2158492 1 102 6.7927304 4 + 9 1.2995667 1 103 9.6688607 4 + 10 1.3043972 1 104 9.7347284 4 + 11 1.3191189 1 105 10.9264388 4 + 12 1.6293871 1 106 16.7455239 4 + 13 1.6805704 1 107 16.7767050 4 + 14 3.8986642 1 108 16.8289667 4 + 15 3.9114210 1 109 23.3215804 4 + 16 3.9501246 1 110 23.3993132 4 + 17 4.2886673 1 111 27.4906885 4 + 18 4.3094921 1 112 -0.3983314 5 + 19 4.3661124 1 113 -0.0855214 5 + 20 6.7397442 1 114 0.0961590 5 + 21 6.7455882 1 115 0.3586527 5 + 22 6.7631844 1 116 0.3628603 5 + 23 6.7927304 1 117 0.6452275 5 + 24 9.6470162 1 118 1.4360591 5 + 25 9.6688607 1 119 1.4498403 5 + 26 9.7347284 1 120 2.0805688 5 + 27 10.8411349 1 121 3.0540265 5 + 28 10.9264388 1 122 3.0591460 5 + 29 14.3290101 1 123 3.0745929 5 + 30 16.7351590 1 124 3.7701333 5 + 31 16.7455239 1 125 3.7972212 5 + 32 16.7767050 1 126 5.7007109 5 + 33 16.8289667 1 127 7.8615706 5 + 34 23.2957704 1 128 7.8725200 5 + 35 23.3215804 1 129 7.9055421 5 + 36 23.3993132 1 130 8.8118818 5 + 37 27.4156813 1 131 8.8505693 5 + 38 27.4906885 1 132 17.4749153 5 + 39 74.1575748 1 133 19.6199261 5 + 40 -0.3316994 2 134 19.6366390 5 + 41 -0.0787666 2 135 19.6868346 5 + 42 0.1116840 2 136 20.2886393 5 + 43 0.3597027 2 137 20.3301711 5 + 44 0.3681866 2 138 0.0408236 6 + 45 0.6773106 2 139 0.5097026 6 + 46 1.4395069 2 140 1.3007709 6 + 47 1.4671687 2 141 1.3104869 6 + 48 2.1339768 2 142 1.6422496 6 + 49 3.0553050 2 143 3.9018481 6 + 50 3.0655659 2 144 3.9274594 6 + 51 3.0862679 2 145 4.3106227 6 + 52 3.7768900 2 146 6.7412042 6 + 53 3.8314081 2 147 6.7529082 6 + 54 5.7740442 2 148 6.7764458 6 + 55 7.8643053 2 149 9.6524733 6 + 56 7.8862472 2 150 9.6962364 6 + 57 7.9304845 2 151 10.8621658 6 + 58 8.8215247 2 152 16.7377489 6 + 59 8.8994180 2 153 16.7585002 6 + 60 17.5401999 2 154 16.8001770 6 + 61 19.6241036 2 155 23.3022183 6 + 62 19.6575420 2 156 23.3539128 6 + 63 19.7245567 2 157 27.4342935 6 + 64 20.2989949 2 158 0.0408236 7 + 65 20.3825405 2 159 0.5097026 7 + 66 -0.3316994 3 160 1.3007709 7 + 67 -0.0787666 3 161 1.3104869 7 + 68 0.1116840 3 162 1.6422496 7 + 69 0.3597027 3 163 3.9018481 7 + 70 0.3681866 3 164 3.9274594 7 + 71 0.6773106 3 165 4.3106227 7 + 72 1.4395069 3 166 6.7412042 7 + 73 1.4671687 3 167 6.7529082 7 + 74 2.1339768 3 168 6.7764458 7 + 75 3.0553050 3 169 9.6524733 7 + 76 3.0655659 3 170 9.6962364 7 + 77 3.0862679 3 171 10.8621658 7 + 78 3.7768900 3 172 16.7377489 7 + 79 3.8314081 3 173 16.7585002 7 + 80 5.7740442 3 174 16.8001770 7 + 81 7.8643053 3 175 23.3022183 7 + 82 7.8862472 3 176 23.3539128 7 + 83 7.9304845 3 177 27.4342935 7 + 84 8.8215247 3 178 0.3628603 8 + 85 8.8994180 3 179 1.4498403 8 + 86 17.5401999 3 180 3.0591460 8 + 87 19.6241036 3 181 3.0745929 8 + 88 19.6575420 3 182 3.7972212 8 + 89 19.7245567 3 183 7.8725200 8 + 90 20.2989949 3 184 7.9055421 8 + 91 20.3825405 3 185 8.8505693 8 + 92 0.0465994 4 186 19.6366390 8 + 93 0.5286201 4 187 19.6868346 8 + 94 1.3043972 4 188 20.3301711 8 +------------------------------------------------------------------------ + -1.61284136840915 -1.11013745303166 -1.11013745303166 + -0.136653132269189 3.573978872995014E-002 3.914547464250341E-002 + 0.165168976980088 0.477445394430711 0.482100176641638 + 1.16819659091089 1.29635142681431 1.30048067721013 + 1.31297931017575 1.56762879118832 1.58122031427894 + 3.88274665491605 3.89187672572279 3.91920701332147 + 4.22828191329543 4.23707279612567 4.24698334267402 + 6.73186717555332 6.73691553080577 6.75210475962434 + 6.77756924442522 9.61788413703364 9.63279333936647 + 9.67744318066033 10.7935167595889 10.8238136562524 + 14.2772359641575 16.7180952736443 16.7267111092718 + 16.7526131145175 16.7959662121239 23.2651054201357 + 23.2835667762324 23.3390437956983 27.3863602237133 + 27.4289631179804 74.1397779062058 -9.393036674020835E-002 + 7.255548741795025E-002 0.358003239334163 0.365116169967264 + 0.597030677780628 1.42502173307693 1.44054079595741 + 2.03089568045648 3.05024314402234 3.05906337289789 + 3.07683188225602 3.74179497638040 3.76696170628936 + 5.67621774521303 7.84807194414563 7.86536252753429 + 7.90013736667797 8.77641242501761 8.81741074884202 + 17.4757543517540 19.5982277911663 19.6240359845030 + 19.6757657264239 20.2589944096025 20.3105105030318 + -9.393036674021012E-002 7.255548741795013E-002 0.358003239334158 + 0.365116169967264 0.597030677780616 1.42502173307693 + 1.44054079595740 2.03089568045645 3.05024314402233 + 3.05906337289790 3.07683188225603 3.74179497638039 + 3.76696170628933 5.67621774521310 7.84807194414564 + 7.86536252753430 7.90013736667799 8.77641242501761 + 8.81741074884200 17.4757543517535 19.5982277911663 + 19.6240359845030 19.6757657264239 20.2589944096025 + 20.3105105030319 3.914547464249225E-002 0.477445394430721 + 1.30048067721014 1.31297931017576 1.56762879118833 + 3.89187672572281 3.91920701332150 4.23707279612570 + 6.73691553080579 6.75210475962436 6.77756924442533 + 9.63279333936651 9.67744318066032 10.8238136562525 + 16.7267111092719 16.7526131145176 16.7959662121240 + 23.2835667762325 23.3390437956986 27.4289631179804 + -0.467303529598126 -8.880508713270843E-002 8.799108206023575E-002 + 0.357126916418727 0.360648159091513 0.628314867930493 + 1.42308959964684 1.43082614637176 2.05537598976999 + 3.04914357831942 3.05354578196822 3.06681592256187 + 3.73865422621418 3.75122233553734 5.67177074895851 + 7.84591513909299 7.85454837748575 7.88054465540724 + 8.77130607312348 8.79175486170643 17.4544679208397 + 19.5950042403955 19.6079016886289 19.6466484221287 + 20.2525869228422 20.2782581356779 3.653943998414869E-002 + 0.480793886420914 1.29738135022590 1.30567231605909 + 1.57753595880479 3.88502891096019 3.90328449793125 + 4.23536844410687 6.73312857793213 6.74323630016314 + 6.76354053966262 9.62161246717570 9.65141280037713 + 10.8010059157068 16.7202483837556 16.7374936575968 + 16.7720935564723 23.2697192949437 23.3066653345614 + 27.3969607487434 3.653943998414411E-002 0.480793886420909 + 1.29738135022589 1.30567231605908 1.57753595880477 + 3.88502891096020 3.90328449793125 4.23536844410682 + 6.73312857793213 6.74323630016313 6.76354053966262 + 9.62161246717570 9.65141280037713 10.8010059157068 + 16.7202483837557 16.7374936575969 16.7720935564723 + 23.2697192949438 23.3066653345614 27.3969607487434 + 0.360648159091511 1.43082614637175 3.05354578196824 + 3.06681592256189 3.75122233553734 7.85454837748578 + 7.88054465540732 8.79175486170643 19.6079016886289 + 19.6466484221288 20.2782581356780 + -1.31199839477176 -0.128665882050111 3.885869409031309E-002 + 4.659942019989875E-002 0.185214073828236 0.503248521578706 + 0.528620053609378 1.21584917890459 1.29956667671226 + 1.30439720115629 1.31911886922134 1.62938709556985 + 1.68057042029339 3.89866415476555 3.91142099682476 + 3.95012455238608 4.28866733515798 4.30949210730473 + 4.36611237940500 6.73974420884176 6.74558818939013 + 6.76318440007102 6.79273043290155 9.64701624084352 + 9.66886069184709 9.73472841742057 10.8411349011477 + 10.9264388014533 14.3290101255543 16.7351590388668 + 16.7455238901158 16.7767050488670 16.8289666544245 + 23.2957703637053 23.3215803834045 23.3993131697505 + 27.4156813459504 27.4906884843403 74.1575748004020 + -0.331699439751445 -7.876656354762923E-002 0.111683976505845 + 0.359702690000280 0.368186644934319 0.677310616767729 + 1.43950694550627 1.46716874614177 2.13397677063954 + 3.05530501115425 3.06556592960324 3.08626791801543 + 3.77689003924735 3.83140811217241 5.77404423337352 + 7.86430525522397 7.88624721978350 7.93048450083186 + 8.82152466015036 8.89941796480686 17.5401999147123 + 19.6241036407110 19.6575420459407 19.7245566751294 + 20.2989949377031 20.3825404653793 -0.331699439751440 + -7.876656354762808E-002 0.111683976505834 0.359702690000281 + 0.368186644934320 0.677310616767655 1.43950694550627 + 1.46716874614176 2.13397677063945 3.05530501115425 + 3.06556592960325 3.08626791801544 3.77689003924733 + 3.83140811217239 5.77404423337359 7.86430525522398 + 7.88624721978353 7.93048450083184 8.82152466015032 + 8.89941796480684 17.5401999147144 19.6241036407110 + 19.6575420459408 19.7245566751294 20.2989949377031 + 20.3825404653793 4.659942019990424E-002 0.528620053609385 + 1.30439720115630 1.31911886922135 1.68057042029340 + 3.91142099682478 3.95012455238610 4.36611237940502 + 6.74558818939014 6.76318440007104 6.79273043290164 + 9.66886069184714 9.73472841742058 10.9264388014533 + 16.7455238901158 16.7767050488670 16.8289666544245 + 23.3215803834046 23.3993131697507 27.4906884843403 + -0.398331361924306 -8.552141104005132E-002 9.615904479293277E-002 + 0.358652656875091 0.362860297361538 0.645227539285626 + 1.43605910575775 1.44984032034359 2.08056880214572 + 3.05402648822116 3.05914600159402 3.07459293223813 + 3.77013331389541 3.79722119529225 5.70071086939977 + 7.86157057070147 7.87251999927922 7.90554211258034 + 8.81188181971391 8.85056925824276 17.4749152526053 + 19.6199260945129 19.6366389869041 19.6868346458806 + 20.2886392831575 20.3301710900515 4.082359690316484E-002 + 0.509702611731922 1.30077094745415 1.31048690312859 + 1.64224963385199 3.90184812489969 3.92745935346139 + 4.31062265227237 6.74120420875791 6.75290816470834 + 6.77644579151542 9.65247332752974 9.69623635893454 + 10.8621657781706 16.7377489066711 16.7585001944743 + 16.8001770479338 23.3022182858876 23.3539127977055 + 27.4342934752964 4.082359690317045E-002 0.509702611731939 + 1.30077094745416 1.31048690312860 1.64224963385195 + 3.90184812489969 3.92745935346140 4.31062265227233 + 6.74120420875792 6.75290816470834 6.77644579151542 + 9.65247332752975 9.69623635893454 10.8621657781706 + 16.7377489066711 16.7585001944743 16.8001770479339 + 23.3022182858876 23.3539127977055 27.4342934752965 + 0.362860297361536 1.44984032034359 3.05914600159404 + 3.07459293223816 3.79722119529225 7.87251999927925 + 7.90554211258042 8.85056925824276 19.6366389869041 + 19.6868346458806 20.3301710900516 + @CHECKOUT-I, Total execution time (CPU/WALL): 33.99/ 303.60 seconds. +--executable xvtran finished with status 0 in 303.68 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18583924 + PPPH 1205310 + PPHH 20216 + PHPH 13765 + PHHH 500 + HHHH 9 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37957210 + PPPH1H 1231982 + PPPH2H 410070 + PPHH 13617 + PHPH1P 2438 + PHPH2P 14088 + PHHH1P 88 + PHHH2P 186 + HHHH 3 + + TOTAL 39629682 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.888058536459 a.u. + E2(AA) = -0.014630378881 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.068590004705 a.u. + E2(SINGLE) = -0.004100346150 a.u. + E2(TOT) = -0.083220383587 a.u. + Total MP2 energy = -53.975379266196 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 96 14]-0.01143 [ 3 2 71 46]-0.01030 [ 3 1 162 112] 0.01028 +[ 2 1 142 112] 0.01028 [ 3 2 93 8]-0.01005 [ 2 1 139 112]-0.00993 +[ 3 1 159 112]-0.00993 [ 3 2 93 14] 0.00955 [ 3 2 96 8] 0.00955 +[ 3 2 74 46]-0.00789 [ 3 2 71 49]-0.00789 [ 3 2 74 49]-0.00756 +[ 3 2 68 46]-0.00746 [ 3 2 71 43]-0.00746 [ 3 2 96 20] 0.00646 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0527217255. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.06316 [ 3 1 162 112] 0.01998 [ 2 1 142 112] 0.01998 +[ 2 1 14 40] 0.01910 [ 3 1 14 66]-0.01910 [ 3 1 96 40] 0.01910 +[ 2 1 96 66] 0.01910 [ 2 1 139 112]-0.01863 [ 3 1 159 112]-0.01863 +[ 2 1 8 40]-0.01825 [ 2 1 93 66]-0.01825 [ 3 1 93 40]-0.01825 +[ 3 1 8 66] 0.01825 [ 1 1 112 114]-0.01540 [ 1 1 114 112]-0.01269 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1304283259. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 15.40/ 88.62 seconds. +--executable xintprc finished with status 0 in 88.78 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.087378615027 a.u. + transposing abij + The total correlation energy is -0.100062746504 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27206263E-01. + Largest element of DIIS residual : -0.27206263E-01. + transposing abij + The total correlation energy is -0.104391277703 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14409295E-01. + Largest element of DIIS residual : -0.58146515E-02. + transposing abij + The total correlation energy is -0.107214696352 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.31406632E-02. + Largest element of DIIS residual : -0.52886081E-03. + transposing abij + The total correlation energy is -0.107645516695 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.49238270E-03. + Largest element of DIIS residual : -0.10965236E-03. + transposing abij + The total correlation energy is -0.107715038915 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.29140155E-04. + Largest element of DIIS residual : 0.19990967E-04. + transposing abij + The total correlation energy is -0.107716450660 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.91947752E-05. + Largest element of DIIS residual : -0.66886560E-05. + transposing abij + The total correlation energy is -0.107718945249 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18757089E-05. + Largest element of DIIS residual : -0.12216577E-05. + transposing abij + The total correlation energy is -0.107719699472 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.90061733E-06. + Largest element of DIIS residual : -0.58969809E-06. + transposing abij + The total correlation energy is -0.107719968941 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.34256482E-06. + Largest element of DIIS residual : 0.29656750E-06. + transposing abij + The total correlation energy is -0.107720020420 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.21304561E-06. + Largest element of DIIS residual : -0.11030771E-06. + transposing abij + The total correlation energy is -0.107720058446 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.53276451E-07. + Largest element of DIIS residual : -0.30748004E-07. + transposing abij + The total correlation energy is -0.107720061109 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.75152678E-07. + Largest element of DIIS residual : -0.19799096E-07. + transposing abij + The total correlation energy is -0.107720074004 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.14882131E-07. + Largest element of DIIS residual : -0.48869279E-08. + transposing abij + The total correlation energy is -0.107720074589 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.26577511E-07. + Largest element of DIIS residual : -0.45386578E-08. + transposing abij + The total correlation energy is -0.107720077279 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12317947E-07. + Largest element of DIIS residual : -0.29182032E-08. + transposing abij + The total correlation energy is -0.107720078920 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.88366072E-08. + Largest element of DIIS residual : -0.87519123E-09. + transposing abij + The total correlation energy is -0.107720078310 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.11973906E-07. + Largest element of DIIS residual : 0.35419361E-09. + transposing abij + The total correlation energy is -0.107720078855 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.41904030E-08. + Largest element of DIIS residual : 0.20818724E-09. + transposing abij + The total correlation energy is -0.107720078977 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.24398482E-08. + Largest element of DIIS residual : 0.58117103E-10. + transposing abij + The total correlation energy is -0.107720079087 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12961774E-08. + Largest element of DIIS residual : 0.39516361E-10. + transposing abij + The total correlation energy is -0.107720079133 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.65254921E-09. + Largest element of DIIS residual : 0.12759931E-10. + transposing abij + The total correlation energy is -0.107720079169 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.26367432E-09. + Largest element of DIIS residual : 0.11159012E-10. + transposing abij + The total correlation energy is -0.107720079157 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.49084441E-09. + Largest element of DIIS residual : 0.36856400E-11. + transposing abij + The total correlation energy is -0.107720079165 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.29287356E-09. + Largest element of DIIS residual : -0.32863176E-11. + transposing abij + The total correlation energy is -0.107720079172 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.81116319E-10. + Largest element of DIIS residual : -0.10913776E-11. + Amplitude equations converged in 25iterations. + The total correlation energy is -0.107720079175 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01639 [ 1 4 ] 0.01347 [ 1 10 ] 0.01279 +[ 1 15 ]-0.01094 [ 1 9 ] 0.00968 [ 1 19 ]-0.00627 +[ 1 5 ]-0.00410 [ 1 21 ] 0.00122 [ 2 46 ] 0.00116 +[ 3 71 ] 0.00116 [ 1 29 ]-0.00113 [ 3 74 ] 0.00109 +[ 2 49 ] 0.00109 [ 1 31 ]-0.00027 [ 1 16 ]-0.00025 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 88 symmetry allowed elements): 0.0298571124. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 71 46]-0.01309 [ 3 2 96 14]-0.01229 [ 3 2 93 8]-0.01074 +[ 3 1 159 112]-0.01069 [ 2 1 139 112]-0.01069 [ 3 2 93 14] 0.01030 +[ 3 2 96 8] 0.01030 [ 3 1 162 112] 0.01027 [ 2 1 142 112] 0.01027 +[ 3 2 71 49]-0.00981 [ 3 2 74 46]-0.00981 [ 3 2 71 43]-0.00956 +[ 3 2 68 46]-0.00956 [ 3 2 74 49]-0.00897 [ 2 1 46 10]-0.00777 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0598165992. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 12 ] 0.02178 [ 1 6 ]-0.02165 [ 1 5 ] 0.01109 +[ 1 3 ] 0.01006 [ 1 2 ]-0.00995 [ 1 17 ] 0.00906 +[ 1 8 ]-0.00627 [ 1 18 ] 0.00468 [ 1 27 ] 0.00192 +[ 1 14 ] 0.00047 [ 1 29 ] 0.00040 [ 1 9 ] 0.00032 +[ 1 24 ] 0.00020 [ 1 37 ]-0.00009 [ 1 34 ]-0.00003 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0375972282. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.12177 [ 1 1 112 114]-0.02818 [ 3 1 159 112]-0.02622 +[ 2 1 139 112]-0.02622 [ 3 1 162 112] 0.02583 [ 2 1 142 112] 0.02583 +[ 2 1 8 40]-0.02534 [ 3 1 93 40]-0.02534 [ 2 1 93 66]-0.02534 +[ 3 1 8 66] 0.02534 [ 2 1 14 40] 0.02433 [ 3 1 14 66]-0.02433 +[ 3 1 96 40] 0.02433 [ 2 1 96 66] 0.02433 [ 1 1 114 112]-0.02380 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1945561632. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.087378615027 -53.975437151487 DIIS + 1 -0.100062746504 -53.988121282963 DIIS + 2 -0.104391277703 -53.992449814162 DIIS + 3 -0.107214696352 -53.995273232811 DIIS + 4 -0.107645516695 -53.995704053154 DIIS + 5 -0.107715038915 -53.995773575375 DIIS + 6 -0.107716450660 -53.995774987119 DIIS + 7 -0.107718945249 -53.995777481708 DIIS + 8 -0.107719699472 -53.995778235932 DIIS + 9 -0.107719968941 -53.995778505400 DIIS + 10 -0.107720020420 -53.995778556879 DIIS + 11 -0.107720058446 -53.995778594905 DIIS + 12 -0.107720061109 -53.995778597568 DIIS + 13 -0.107720074004 -53.995778610464 DIIS + 14 -0.107720074589 -53.995778611049 DIIS + 15 -0.107720077279 -53.995778613738 DIIS + 16 -0.107720078920 -53.995778615380 DIIS + 17 -0.107720078310 -53.995778614769 DIIS + 18 -0.107720078855 -53.995778615314 DIIS + 19 -0.107720078977 -53.995778615436 DIIS + 20 -0.107720079087 -53.995778615546 DIIS + 21 -0.107720079133 -53.995778615593 DIIS + 22 -0.107720079169 -53.995778615629 DIIS + 23 -0.107720079157 -53.995778615616 DIIS + 24 -0.107720079165 -53.995778615624 DIIS + 25 -0.107720079175 -53.995778615634 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.88805853645940 a.u. + The correlation energy is -0.10772007917470 a.u. + The total energy is -53.99577861563409 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 1661.13/ 764.59 seconds. +--executable xvcc finished with status 0 in 764.71 seconds (walltime). + The final electronic energy is -53.995778615634094 a.u. + This computation required 1227.47 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt b/N+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt new file mode 100644 index 0000000..2370d39 --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt @@ -0,0 +1,1626 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra385 + Sun 24 Mar 2024 03:39:40 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.30/ 0.75 seconds. +--executable xjoda finished with status 0 in 1.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.590000000000000E-006 -1.230000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.351000000000000E-005 -9.580000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289300000000000E-004 -5.051000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650200000000000E-004 -2.126400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502190000000000E-003 -7.753400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129212000000000E-002 -2.506240000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261283000000000E-002 -7.365290000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329727000000001E-002 -1.930167000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985660000000 -4.471738000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003510000000 -8.606647000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159320000000 -0.133296270000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482690000000 -0.105965480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988409000000000E-002 0.134667340000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246630000000000E-003 0.433940070000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040110000000000E-003 0.452949020000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265900000000000E-004 0.134021640000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484100000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276340000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702420000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518943000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015050000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792090000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264780000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936550000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947929000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.11/ 0.11 SECONDS. + @TWOEL-I, 480501 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112177 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362297 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108923 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 60.25/ 60.27 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 60.38/ 60.41 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 60.48 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.671045856424662 0.1074438650D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.792165929882941 0.1056221853D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.852272003334896 0.1320862639D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.887213041917583 0.3281453640D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.888026821288513 0.5564005968D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.888056491501800 0.7632919460D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.888058266002048 0.2282164878D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.888058536072784 0.5805283585D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.888058536449300 0.2040899950D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.888058536458878 0.6127376603D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.888058536459432 0.1196866980D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.888058536459830 0.3848325225D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.888058536459958 0.3123290515D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -53.888058536459958 0.2220467837D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.888058536459397 0.4681244720D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3207461033 -444.1100795904 Ag Ag (1) + 2 2 -1.6128413684 -43.8876448392 Ag Ag (1) + 3 67 -1.1101374530 -30.2083758611 u B3u (3) + 4 41 -1.1101374530 -30.2083758611 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 113 -0.4673035296 -12.7159755081 Au B1u (5) + 6 3 -0.1366531323 -3.7185207750 Ag Ag (1) + 7 68 -0.0939303667 -2.5559752223 u B3u (3) + 8 42 -0.0939303667 -2.5559752223 u B2u (2) + 9 114 -0.0888050871 -2.4165092738 Au B1u (5) + 10 4 0.0357397887 0.9725290938 Ag Ag (1) + 11 159 0.0365394400 0.9942887106 g B2g (7) + 12 139 0.0365394400 0.9942887106 g B3g (6) + 13 93 0.0391454746 1.0652025189 g B1g (4) + 14 5 0.0391454746 1.0652025189 g Ag (1) + 15 69 0.0725554874 1.9743351859 u B3u (3) + 16 43 0.0725554874 1.9743351859 u B2u (2) + 17 115 0.0879910821 2.3943590697 Au B1u (5) + 18 6 0.1651689770 4.4944763584 Ag Ag (1) + 19 116 0.3571269164 9.7179174451 Au B1u (5) + 20 70 0.3580032393 9.7417634040 u B3u (3) + 21 44 0.3580032393 9.7417634040 u B2u (2) + 22 179 0.3606481591 9.8137353295 u Au (8) + 23 117 0.3606481591 9.8137353295 u B1u (5) + 24 71 0.3651161700 9.9353160865 u B3u (3) + 25 45 0.3651161700 9.9353160865 u B2u (2) + 26 7 0.4774453944 12.9919496804 g Ag (1) + 27 94 0.4774453944 12.9919496804 g B1g (4) + 28 160 0.4807938864 13.0830667798 g B2g (7) + 29 140 0.4807938864 13.0830667798 g B3g (6) + 30 8 0.4821001766 13.1186127438 Ag Ag (1) + 31 72 0.5970306778 16.2460306747 u B3u (3) + 32 46 0.5970306778 16.2460306747 u B2u (2) + 33 118 0.6283148679 17.0973167672 Au B1u (5) + 34 9 1.1681965909 31.7882453218 Ag Ag (1) + 35 10 1.2963514268 35.2755156962 Ag Ag (1) + 36 161 1.2973813502 35.3035413370 g B2g (7) + 37 141 1.2973813502 35.3035413370 g B3g (6) + 38 11 1.3004806772 35.3878783119 g Ag (1) + 39 95 1.3004806772 35.3878783119 g B1g (4) + 40 162 1.3056723161 35.5291499870 g B2g (7) + 41 142 1.3056723161 35.5291499870 g B3g (6) + 42 12 1.3129793102 35.7279834055 g Ag (1) + 43 96 1.3129793102 35.7279834055 g B1g (4) + 44 119 1.4230895996 38.7242367085 Au B1u (5) + 45 73 1.4250217331 38.7768127321 u B3u (3) + 46 47 1.4250217331 38.7768127321 u B2u (2) + 47 180 1.4308261464 38.9347588477 u Au (8) + 48 120 1.4308261464 38.9347588477 u B1u (5) + 49 74 1.4405407960 39.1991079021 u B3u (3) + 50 48 1.4405407960 39.1991079021 u B2u (2) + 51 13 1.5676287912 42.6573480659 g Ag (1) + 52 97 1.5676287912 42.6573480659 g B1g (4) + 53 163 1.5775359588 42.9269358023 g B2g (7) + 54 143 1.5775359588 42.9269358023 g B3g (6) + 55 14 1.5812203143 43.0271922117 Ag Ag (1) + 56 75 2.0308956805 55.2634810063 u B3u (3) + 57 49 2.0308956805 55.2634810063 u B2u (2) + 58 121 2.0553759898 55.9296240888 Au B1u (5) + 59 122 3.0491435783 82.9714149513 Au B1u (5) + 60 76 3.0502431440 83.0013356552 u B3u (3) + 61 50 3.0502431440 83.0013356552 u B2u (2) + 62 123 3.0535457820 83.0912050026 u B1u (5) + 63 181 3.0535457820 83.0912050026 u Au (8) + 64 51 3.0590633729 83.2413462848 u B2u (2) + 65 77 3.0590633729 83.2413462848 u B3u (3) + 66 124 3.0668159226 83.4523038861 B1u (5) + 67 182 3.0668159226 83.4523038861 Au (8) + 68 52 3.0768318823 83.7248520054 u B2u (2) + 69 78 3.0768318823 83.7248520054 u B3u (3) + 70 125 3.7386542262 101.7339535495 Au B1u (5) + 71 79 3.7417949764 101.8194177065 u B3u (3) + 72 53 3.7417949764 101.8194177065 u B2u (2) + 73 126 3.7512223355 102.0759491909 u B1u (5) + 74 183 3.7512223355 102.0759491910 u Au (8) + 75 80 3.7669617063 102.5042392430 u B3u (3) + 76 54 3.7669617063 102.5042392430 u B2u (2) + 77 15 3.8827466549 105.6549078720 Ag Ag (1) + 78 144 3.8850289110 105.7170112162 g B3g (6) + 79 164 3.8850289110 105.7170112162 g B2g (7) + 80 16 3.8918767257 105.9033497292 g Ag (1) + 81 98 3.8918767257 105.9033497292 g B1g (4) + 82 165 3.9032844979 106.2137709925 g B2g (7) + 83 145 3.9032844979 106.2137709925 g B3g (6) + 84 17 3.9192070133 106.6470446635 g Ag (1) + 85 99 3.9192070133 106.6470446635 g B1g (4) + 86 18 4.2282819133 115.0574002660 Ag Ag (1) + 87 166 4.2353684441 115.2502345729 g B2g (7) + 88 146 4.2353684441 115.2502345729 g B3g (6) + 89 19 4.2370727961 115.2966123491 g Ag (1) + 90 100 4.2370727961 115.2966123491 g B1g (4) + 91 20 4.2469833427 115.5662920309 Ag Ag (1) + 92 127 5.6717707490 154.3367284068 Au B1u (5) + 93 55 5.6762177452 154.4577373269 u B2u (2) + 94 81 5.6762177452 154.4577373269 u B3u (3) + 95 21 6.7318671756 183.1834187119 Ag Ag (1) + 96 147 6.7331285779 183.2177432156 g B3g (6) + 97 167 6.7331285779 183.2177432156 g B2g (7) + 98 22 6.7369155308 183.3207914422 g Ag (1) + 99 101 6.7369155308 183.3207914422 g B1g (4) + 100 168 6.7432363002 183.4927883205 g B2g (7) + 101 148 6.7432363002 183.4927883205 g B3g (6) + 102 23 6.7521047596 183.7341113711 g Ag (1) + 103 102 6.7521047596 183.7341113711 g B1g (4) + 104 169 6.7635405397 184.0452947662 XXXX XXXX (7) + 105 149 6.7635405397 184.0452947662 XXXX XXXX (6) + 106 24 6.7775692444 184.4270352301 XXXX XXXX (1) + 107 103 6.7775692444 184.4270352301 XXXX XXXX (4) + 108 128 7.8459151391 213.4982049737 Au B1u (5) + 109 56 7.8480719441 213.5568946229 u B2u (2) + 110 82 7.8480719441 213.5568946229 u B3u (3) + 111 129 7.8545483775 213.7331273336 u B1u (5) + 112 184 7.8545483775 213.7331273336 u Au (8) + 113 57 7.8653625275 214.0273953167 u B2u (2) + 114 83 7.8653625275 214.0273953167 u B3u (3) + 115 130 7.8805446554 214.4405220191 B1u (5) + 116 185 7.8805446554 214.4405220191 Au (8) + 117 58 7.9001373667 214.9736667973 u B2u (2) + 118 84 7.9001373667 214.9736667973 u B3u (3) + 119 131 8.7713060731 238.6793724745 Au B1u (5) + 120 59 8.7764124250 238.8183233737 u B2u (2) + 121 85 8.7764124250 238.8183233737 u B3u (3) + 122 186 8.7917548617 239.2358123007 u Au (8) + 123 132 8.7917548617 239.2358123007 u B1u (5) + 124 86 8.8174107488 239.9339444820 u B3u (3) + 125 60 8.8174107488 239.9339444820 u B2u (2) + 126 25 9.6178841370 261.7159327496 Ag Ag (1) + 127 170 9.6216124672 261.8173857705 g B2g (7) + 128 150 9.6216124672 261.8173857705 g B3g (6) + 129 26 9.6327933394 262.1216327705 g Ag (1) + 130 104 9.6327933394 262.1216327705 g B1g (4) + 131 171 9.6514128004 262.6282940627 g B2g (7) + 132 151 9.6514128004 262.6282940627 g B3g (6) + 133 105 9.6774431807 263.3366167207 g B1g (4) + 134 27 9.6774431807 263.3366167207 g Ag (1) + 135 28 10.7935167596 293.7065227795 Ag Ag (1) + 136 172 10.8010059157 293.9103130780 g B2g (7) + 137 152 10.8010059157 293.9103130780 g B3g (6) + 138 29 10.8238136563 294.5309432504 g Ag (1) + 139 106 10.8238136563 294.5309432504 g B1g (4) + 140 30 14.2772359642 388.5033417130 Ag Ag (1) + 141 31 16.7180952736 454.9225002089 Ag Ag (1) + 142 153 16.7202483838 454.9810893136 g B3g (6) + 143 173 16.7202483838 454.9810893136 g B2g (7) + 144 32 16.7267111093 455.1569490154 g Ag (1) + 145 107 16.7267111093 455.1569490154 g B1g (4) + 146 154 16.7374936576 455.4503570719 g B3g (6) + 147 174 16.7374936576 455.4503570719 g B2g (7) + 148 33 16.7526131145 455.8617784110 g Ag (1) + 149 108 16.7526131145 455.8617784110 g B1g (4) + 150 155 16.7720935565 456.3918681858 XXXX XXXX (6) + 151 175 16.7720935565 456.3918681858 XXXX XXXX (7) + 152 34 16.7959662121 457.0414761715 XXXX XXXX (1) + 153 109 16.7959662121 457.0414761716 XXXX XXXX (4) + 154 133 17.4544679208 474.9602186370 Au B1u (5) + 155 87 17.4757543518 475.5394518698 u B3u (3) + 156 61 17.4757543518 475.5394518698 u B2u (2) + 157 134 19.5950042404 533.2071731100 Au B1u (5) + 158 88 19.5982277912 533.2948903860 u B3u (3) + 159 62 19.5982277912 533.2948903860 u B2u (2) + 160 135 19.6079016886 533.5581305188 u B1u (5) + 161 187 19.6079016886 533.5581305188 u Au (8) + 162 63 19.6240359845 533.9971670297 u B2u (2) + 163 89 19.6240359845 533.9971670297 u B3u (3) + 164 136 19.6466484221 534.6124827395 B1u (5) + 165 188 19.6466484221 534.6124827396 Au (8) + 166 90 19.6757657264 535.4048048703 u B3u (3) + 167 64 19.6757657264 535.4048048703 u B2u (2) + 168 137 20.2525869228 551.1009075993 Au B1u (5) + 169 91 20.2589944096 551.2752641782 u B3u (3) + 170 65 20.2589944096 551.2752641782 u B2u (2) + 171 138 20.2782581357 551.7994568141 u B1u (5) + 172 189 20.2782581357 551.7994568141 u Au (8) + 173 66 20.3105105030 552.6770883477 u B2u (2) + 174 92 20.3105105030 552.6770883477 u B3u (3) + 175 35 23.2651054201 633.0757034287 Ag Ag (1) + 176 156 23.2697192949 633.2012533451 g B3g (6) + 177 176 23.2697192949 633.2012533451 g B2g (7) + 178 36 23.2835667762 633.5780624676 g Ag (1) + 179 110 23.2835667762 633.5780624676 g B1g (4) + 180 177 23.3066653346 634.2066061942 g B2g (7) + 181 157 23.3066653346 634.2066061942 g B3g (6) + 182 37 23.3390437957 635.0876689141 g Ag (1) + 183 111 23.3390437957 635.0876689141 g B1g (4) + 184 38 27.3863602237 745.2207479780 Ag Ag (1) + 185 158 27.3969607487 745.5092029288 g B3g (6) + 186 178 27.3969607487 745.5092029288 g B2g (7) + 187 39 27.4289631180 746.3800316678 g Ag (1) + 188 112 27.4289631180 746.3800316678 g B1g (4) + 189 40 74.1397779062 2017.4459217966 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2485567499 -442.1457074173 Ag Ag (1) + 2 2 -1.3119983948 -35.7012913403 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 113 -0.3983313619 -10.8391474096 Au B1u (5) + 4 41 -0.3316994398 -9.0260006286 u B2u (2) + 5 67 -0.3316994398 -9.0260006286 u B3u (3) + 6 3 -0.1286658821 -3.5011766470 Ag Ag (1) + 7 114 -0.0855214110 -2.3271559047 Au B1u (5) + 8 42 -0.0787665635 -2.1433471598 u B2u (2) + 9 68 -0.0787665635 -2.1433471598 u B3u (3) + 10 4 0.0388586941 1.0573988233 Ag Ag (1) + 11 139 0.0408235969 1.1108665471 g B3g (6) + 12 159 0.0408235969 1.1108665471 g B2g (7) + 13 5 0.0465994202 1.2680346893 g Ag (1) + 14 93 0.0465994202 1.2680346893 g B1g (4) + 15 115 0.0961590448 2.6166206352 Au B1u (5) + 16 69 0.1116839765 3.0390755043 u B3u (3) + 17 43 0.1116839765 3.0390755043 u B2u (2) + 18 6 0.1852140738 5.0399311740 Ag Ag (1) + 19 116 0.3586526569 9.7594349537 Au B1u (5) + 20 44 0.3597026900 9.7880078076 u B2u (2) + 21 70 0.3597026900 9.7880078076 u B3u (3) + 22 179 0.3628602974 9.8739306721 u Au (8) + 23 117 0.3628602974 9.8739306721 u B1u (5) + 24 45 0.3681866449 10.0188679581 u B2u (2) + 25 71 0.3681866449 10.0188679581 u B3u (3) + 26 7 0.5032485216 13.6940884662 Ag Ag (1) + 27 140 0.5097026117 13.8697131878 g B3g (6) + 28 160 0.5097026117 13.8697131878 g B2g (7) + 29 8 0.5286200536 14.3844829517 g Ag (1) + 30 94 0.5286200536 14.3844829517 g B1g (4) + 31 118 0.6452275393 17.5575339517 Au B1u (5) + 32 72 0.6773106168 18.4305588738 u B3u (3) + 33 46 0.6773106168 18.4305588738 u B2u (2) + 34 9 1.2158491789 33.0849381637 Ag Ag (1) + 35 10 1.2995666767 35.3630070939 Ag Ag (1) + 36 141 1.3007709475 35.3957769668 g B3g (6) + 37 161 1.3007709475 35.3957769668 g B2g (7) + 38 11 1.3043972012 35.4944523466 g Ag (1) + 39 95 1.3043972012 35.4944523466 g B1g (4) + 40 142 1.3104869031 35.6601615617 g B3g (6) + 41 162 1.3104869031 35.6601615617 g B2g (7) + 42 12 1.3191188692 35.8950493006 g Ag (1) + 43 96 1.3191188692 35.8950493006 g B1g (4) + 44 119 1.4360591058 39.0771549118 Au B1u (5) + 45 47 1.4395069455 39.1709754011 u B2u (2) + 46 73 1.4395069455 39.1709754011 u B3u (3) + 47 180 1.4498403203 39.4521608256 u Au (8) + 48 120 1.4498403203 39.4521608256 u B1u (5) + 49 74 1.4671687461 39.9236912638 u B3u (3) + 50 48 1.4671687461 39.9236912638 u B2u (2) + 51 13 1.6293870956 44.3378769646 Ag Ag (1) + 52 163 1.6422496339 44.6878844253 g B2g (7) + 53 143 1.6422496339 44.6878844253 g B3g (6) + 54 14 1.6805704203 45.7306460373 g Ag (1) + 55 97 1.6805704203 45.7306460373 g B1g (4) + 56 121 2.0805688021 56.6151553653 Au B1u (5) + 57 75 2.1339767706 58.0684600726 u B3u (3) + 58 49 2.1339767706 58.0684600726 u B2u (2) + 59 122 3.0540264882 83.1042856847 Au B1u (5) + 60 50 3.0553050112 83.1390760625 u B2u (2) + 61 76 3.0553050112 83.1390760625 u B3u (3) + 62 123 3.0591460016 83.2435947260 u B1u (5) + 63 181 3.0591460016 83.2435947260 u Au (8) + 64 51 3.0655659296 83.4182898484 u B2u (2) + 65 77 3.0655659296 83.4182898484 u B3u (3) + 66 124 3.0745929322 83.6639270781 B1u (5) + 67 182 3.0745929322 83.6639270781 Au (8) + 68 52 3.0862679180 83.9816195922 u B2u (2) + 69 78 3.0862679180 83.9816195922 u B3u (3) + 70 125 3.7701333139 102.5905430735 Au B1u (5) + 71 79 3.7768900392 102.7744029176 u B3u (3) + 72 53 3.7768900392 102.7744029176 u B2u (2) + 73 183 3.7972211953 103.3276417997 u Au (8) + 74 126 3.7972211953 103.3276417997 u B1u (5) + 75 80 3.8314081122 104.2579151022 u B3u (3) + 76 54 3.8314081122 104.2579151022 u B2u (2) + 77 15 3.8986641548 106.0880450632 Ag Ag (1) + 78 164 3.9018481249 106.1746852952 g B2g (7) + 79 144 3.9018481249 106.1746852952 g B3g (6) + 80 16 3.9114209968 106.4351763834 g Ag (1) + 81 98 3.9114209968 106.4351763834 g B1g (4) + 82 145 3.9274593535 106.8716022550 g B3g (6) + 83 165 3.9274593535 106.8716022550 g B2g (7) + 84 17 3.9501245524 107.4883536727 g Ag (1) + 85 99 3.9501245524 107.4883536727 g B1g (4) + 86 18 4.2886673352 116.7005711320 Ag Ag (1) + 87 19 4.3094921073 117.2672419911 Ag Ag (1) + 88 166 4.3106226523 117.2980056837 g B2g (7) + 89 146 4.3106226523 117.2980056837 g B3g (6) + 90 20 4.3661123794 118.8079579235 g Ag (1) + 91 100 4.3661123794 118.8079579235 g B1g (4) + 92 127 5.7007108694 155.1242291198 Au B1u (5) + 93 55 5.7740442334 157.1197314029 u B2u (2) + 94 81 5.7740442334 157.1197314029 u B3u (3) + 95 21 6.7397442088 183.3977636847 Ag Ag (1) + 96 147 6.7412042088 183.4374923022 g B3g (6) + 97 167 6.7412042088 183.4374923022 g B2g (7) + 98 22 6.7455881894 183.5567864800 g Ag (1) + 99 101 6.7455881894 183.5567864800 g B1g (4) + 100 168 6.7529081647 183.7559731349 g B2g (7) + 101 148 6.7529081647 183.7559731349 g B3g (6) + 102 23 6.7631844001 184.0356037152 g Ag (1) + 103 102 6.7631844001 184.0356037152 g B1g (4) + 104 169 6.7764457915 184.3964645222 XXXX XXXX (7) + 105 149 6.7764457915 184.3964645222 XXXX XXXX (6) + 106 24 6.7927304329 184.8395921425 XXXX XXXX (1) + 107 103 6.7927304329 184.8395921425 XXXX XXXX (4) + 108 128 7.8615705707 213.9242109255 Au B1u (5) + 109 56 7.8643052552 213.9986254745 u B2u (2) + 110 82 7.8643052552 213.9986254745 u B3u (3) + 111 129 7.8725199993 214.2221600246 u B1u (5) + 112 184 7.8725199993 214.2221600246 u Au (8) + 113 57 7.8862472198 214.5956966847 u B2u (2) + 114 83 7.8862472198 214.5956966847 u B3u (3) + 115 130 7.9055421126 215.1207374103 B1u (5) + 116 185 7.9055421126 215.1207374103 Au (8) + 117 84 7.9304845008 215.7994542999 u B3u (3) + 118 58 7.9304845008 215.7994542999 u B2u (2) + 119 131 8.8118818197 239.7834946717 Au B1u (5) + 120 85 8.8215246602 240.0458896999 u B3u (3) + 121 59 8.8215246602 240.0458896999 u B2u (2) + 122 132 8.8505692582 240.8362333943 u B1u (5) + 123 186 8.8505692582 240.8362333943 u Au (8) + 124 86 8.8994179648 242.1654742772 u B3u (3) + 125 60 8.8994179648 242.1654742772 u B2u (2) + 126 25 9.6470162408 262.5086575956 Ag Ag (1) + 127 150 9.6524733275 262.6571524737 g B3g (6) + 128 170 9.6524733275 262.6571524737 g B2g (7) + 129 26 9.6688606918 263.1030753270 g Ag (1) + 130 104 9.6688606918 263.1030753270 g B1g (4) + 131 151 9.6962363589 263.8480051000 g B3g (6) + 132 171 9.6962363589 263.8480051000 g B2g (7) + 133 27 9.7347284174 264.8954272613 g Ag (1) + 134 105 9.7347284174 264.8954272613 g B1g (4) + 135 28 10.8411349011 295.0022782862 Ag Ag (1) + 136 172 10.8621657782 295.5745575442 g B2g (7) + 137 152 10.8621657782 295.5745575442 g B3g (6) + 138 29 10.9264388015 297.3235154230 g Ag (1) + 139 106 10.9264388015 297.3235154230 g B1g (4) + 140 30 14.3290101256 389.9121882689 Ag Ag (1) + 141 31 16.7351590389 455.3868288666 Ag Ag (1) + 142 173 16.7377489067 455.4573027524 g B2g (7) + 143 153 16.7377489067 455.4573027524 g B3g (6) + 144 32 16.7455238901 455.6688708078 g Ag (1) + 145 107 16.7455238901 455.6688708078 g B1g (4) + 146 154 16.7585001945 456.0219740008 g B3g (6) + 147 174 16.7585001945 456.0219740008 g B2g (7) + 148 33 16.7767050489 456.5173532734 g Ag (1) + 149 108 16.7767050489 456.5173532734 g B1g (4) + 150 155 16.8001770479 457.1560588392 XXXX XXXX (6) + 151 175 16.8001770479 457.1560588392 XXXX XXXX (7) + 152 34 16.8289666544 457.9394638594 XXXX XXXX (1) + 153 109 16.8289666544 457.9394638594 XXXX XXXX (4) + 154 133 17.4749152526 475.5166188212 Au B1u (5) + 155 61 17.5401999147 477.2931047919 u B2u (2) + 156 87 17.5401999147 477.2931047919 u B3u (3) + 157 134 19.6199260945 533.8853312375 Au B1u (5) + 158 62 19.6241036407 533.9990080487 u B2u (2) + 159 88 19.6241036407 533.9990080487 u B3u (3) + 160 135 19.6366389869 534.3401121600 u B1u (5) + 161 187 19.6366389869 534.3401121600 u Au (8) + 162 63 19.6575420459 534.9089133137 u B2u (2) + 163 89 19.6575420459 534.9089133137 u B3u (3) + 164 136 19.6868346459 535.7060054815 B1u (5) + 165 188 19.6868346459 535.7060054815 Au (8) + 166 90 19.7245566751 536.7324740820 u B3u (3) + 167 64 19.7245566751 536.7324740820 u B2u (2) + 168 137 20.2886392832 552.0819421983 Au B1u (5) + 169 91 20.2989949377 552.3637338845 u B3u (3) + 170 65 20.2989949377 552.3637338845 u B2u (2) + 171 138 20.3301710901 553.2120801190 u B1u (5) + 172 189 20.3301710901 553.2120801190 u Au (8) + 173 66 20.3825404654 554.6371232695 u B2u (2) + 174 92 20.3825404654 554.6371232695 u B3u (3) + 175 35 23.2957703637 633.9101389651 Ag Ag (1) + 176 176 23.3022182859 634.0855958478 g B3g (7) + 177 156 23.3022182859 634.0855958478 g B2g (6) + 178 36 23.3215803834 634.6124653067 g Ag (1) + 179 110 23.3215803834 634.6124653067 g B1g (4) + 180 177 23.3539127977 635.4922750285 g B2g (7) + 181 157 23.3539127977 635.4922750285 g B3g (6) + 182 37 23.3993131698 636.7276819588 g Ag (1) + 183 111 23.3993131698 636.7276819588 g B1g (4) + 184 38 27.4156813460 746.0186162769 Ag Ag (1) + 185 158 27.4342934753 746.5250780644 g B3g (6) + 186 178 27.4342934753 746.5250780644 g B2g (7) + 187 39 27.4906884843 748.0596642773 g Ag (1) + 188 112 27.4906884843 748.0596642773 g B1g (4) + 189 40 74.1575748004 2017.9301999079 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.55/ 2.70 seconds. +--executable xvscf finished with status 0 in 2.77 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480501 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362297 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112177 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108923 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6128414 1 95 1.3129793 4 + 2 -1.1101375 2 96 1.5676288 4 + 3 -1.1101375 3 97 3.8918767 4 + 4 -0.1366531 1 98 3.9192070 4 + 5 0.0357398 1 99 4.2370728 4 + 6 0.0391455 1 100 6.7369155 4 + 7 0.1651690 1 101 6.7521048 4 + 8 0.4774454 1 102 6.7775692 4 + 9 0.4821002 1 103 9.6327933 4 + 10 1.1681966 1 104 9.6774432 4 + 11 1.2963514 1 105 10.8238137 4 + 12 1.3004807 1 106 16.7267111 4 + 13 1.3129793 1 107 16.7526131 4 + 14 1.5676288 1 108 16.7959662 4 + 15 1.5812203 1 109 23.2835668 4 + 16 3.8827467 1 110 23.3390438 4 + 17 3.8918767 1 111 27.4289631 4 + 18 3.9192070 1 112 -0.4673035 5 + 19 4.2282819 1 113 -0.0888051 5 + 20 4.2370728 1 114 0.0879911 5 + 21 4.2469833 1 115 0.3571269 5 + 22 6.7318672 1 116 0.3606482 5 + 23 6.7369155 1 117 0.6283149 5 + 24 6.7521048 1 118 1.4230896 5 + 25 6.7775692 1 119 1.4308261 5 + 26 9.6178841 1 120 2.0553760 5 + 27 9.6327933 1 121 3.0491436 5 + 28 9.6774432 1 122 3.0535458 5 + 29 10.7935168 1 123 3.0668159 5 + 30 10.8238137 1 124 3.7386542 5 + 31 14.2772360 1 125 3.7512223 5 + 32 16.7180953 1 126 5.6717707 5 + 33 16.7267111 1 127 7.8459151 5 + 34 16.7526131 1 128 7.8545484 5 + 35 16.7959662 1 129 7.8805447 5 + 36 23.2651054 1 130 8.7713061 5 + 37 23.2835668 1 131 8.7917549 5 + 38 23.3390438 1 132 17.4544679 5 + 39 27.3863602 1 133 19.5950042 5 + 40 27.4289631 1 134 19.6079017 5 + 41 74.1397779 1 135 19.6466484 5 + 42 -0.0939304 2 136 20.2525869 5 + 43 0.0725555 2 137 20.2782581 5 + 44 0.3580032 2 138 0.0365394 6 + 45 0.3651162 2 139 0.4807939 6 + 46 0.5970307 2 140 1.2973814 6 + 47 1.4250217 2 141 1.3056723 6 + 48 1.4405408 2 142 1.5775360 6 + 49 2.0308957 2 143 3.8850289 6 + 50 3.0502431 2 144 3.9032845 6 + 51 3.0590634 2 145 4.2353684 6 + 52 3.0768319 2 146 6.7331286 6 + 53 3.7417950 2 147 6.7432363 6 + 54 3.7669617 2 148 6.7635405 6 + 55 5.6762177 2 149 9.6216125 6 + 56 7.8480719 2 150 9.6514128 6 + 57 7.8653625 2 151 10.8010059 6 + 58 7.9001374 2 152 16.7202484 6 + 59 8.7764124 2 153 16.7374937 6 + 60 8.8174107 2 154 16.7720936 6 + 61 17.4757544 2 155 23.2697193 6 + 62 19.5982278 2 156 23.3066653 6 + 63 19.6240360 2 157 27.3969607 6 + 64 19.6757657 2 158 0.0365394 7 + 65 20.2589944 2 159 0.4807939 7 + 66 20.3105105 2 160 1.2973814 7 + 67 -0.0939304 3 161 1.3056723 7 + 68 0.0725555 3 162 1.5775360 7 + 69 0.3580032 3 163 3.8850289 7 + 70 0.3651162 3 164 3.9032845 7 + 71 0.5970307 3 165 4.2353684 7 + 72 1.4250217 3 166 6.7331286 7 + 73 1.4405408 3 167 6.7432363 7 + 74 2.0308957 3 168 6.7635405 7 + 75 3.0502431 3 169 9.6216125 7 + 76 3.0590634 3 170 9.6514128 7 + 77 3.0768319 3 171 10.8010059 7 + 78 3.7417950 3 172 16.7202484 7 + 79 3.7669617 3 173 16.7374937 7 + 80 5.6762177 3 174 16.7720936 7 + 81 7.8480719 3 175 23.2697193 7 + 82 7.8653625 3 176 23.3066653 7 + 83 7.9001374 3 177 27.3969607 7 + 84 8.7764124 3 178 0.3606482 8 + 85 8.8174107 3 179 1.4308261 8 + 86 17.4757544 3 180 3.0535458 8 + 87 19.5982278 3 181 3.0668159 8 + 88 19.6240360 3 182 3.7512223 8 + 89 19.6757657 3 183 7.8545484 8 + 90 20.2589944 3 184 7.8805447 8 + 91 20.3105105 3 185 8.7917549 8 + 92 0.0391455 4 186 19.6079017 8 + 93 0.4774454 4 187 19.6466484 8 + 94 1.3004807 4 188 20.2782581 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3119984 1 95 1.3191189 4 + 2 -0.1286659 1 96 1.6805704 4 + 3 0.0388587 1 97 3.9114210 4 + 4 0.0465994 1 98 3.9501246 4 + 5 0.1852141 1 99 4.3661124 4 + 6 0.5032485 1 100 6.7455882 4 + 7 0.5286201 1 101 6.7631844 4 + 8 1.2158492 1 102 6.7927304 4 + 9 1.2995667 1 103 9.6688607 4 + 10 1.3043972 1 104 9.7347284 4 + 11 1.3191189 1 105 10.9264388 4 + 12 1.6293871 1 106 16.7455239 4 + 13 1.6805704 1 107 16.7767050 4 + 14 3.8986642 1 108 16.8289667 4 + 15 3.9114210 1 109 23.3215804 4 + 16 3.9501246 1 110 23.3993132 4 + 17 4.2886673 1 111 27.4906885 4 + 18 4.3094921 1 112 -0.3983314 5 + 19 4.3661124 1 113 -0.0855214 5 + 20 6.7397442 1 114 0.0961590 5 + 21 6.7455882 1 115 0.3586527 5 + 22 6.7631844 1 116 0.3628603 5 + 23 6.7927304 1 117 0.6452275 5 + 24 9.6470162 1 118 1.4360591 5 + 25 9.6688607 1 119 1.4498403 5 + 26 9.7347284 1 120 2.0805688 5 + 27 10.8411349 1 121 3.0540265 5 + 28 10.9264388 1 122 3.0591460 5 + 29 14.3290101 1 123 3.0745929 5 + 30 16.7351590 1 124 3.7701333 5 + 31 16.7455239 1 125 3.7972212 5 + 32 16.7767050 1 126 5.7007109 5 + 33 16.8289667 1 127 7.8615706 5 + 34 23.2957704 1 128 7.8725200 5 + 35 23.3215804 1 129 7.9055421 5 + 36 23.3993132 1 130 8.8118818 5 + 37 27.4156813 1 131 8.8505693 5 + 38 27.4906885 1 132 17.4749153 5 + 39 74.1575748 1 133 19.6199261 5 + 40 -0.3316994 2 134 19.6366390 5 + 41 -0.0787666 2 135 19.6868346 5 + 42 0.1116840 2 136 20.2886393 5 + 43 0.3597027 2 137 20.3301711 5 + 44 0.3681866 2 138 0.0408236 6 + 45 0.6773106 2 139 0.5097026 6 + 46 1.4395069 2 140 1.3007709 6 + 47 1.4671687 2 141 1.3104869 6 + 48 2.1339768 2 142 1.6422496 6 + 49 3.0553050 2 143 3.9018481 6 + 50 3.0655659 2 144 3.9274594 6 + 51 3.0862679 2 145 4.3106227 6 + 52 3.7768900 2 146 6.7412042 6 + 53 3.8314081 2 147 6.7529082 6 + 54 5.7740442 2 148 6.7764458 6 + 55 7.8643053 2 149 9.6524733 6 + 56 7.8862472 2 150 9.6962364 6 + 57 7.9304845 2 151 10.8621658 6 + 58 8.8215247 2 152 16.7377489 6 + 59 8.8994180 2 153 16.7585002 6 + 60 17.5401999 2 154 16.8001770 6 + 61 19.6241036 2 155 23.3022183 6 + 62 19.6575420 2 156 23.3539128 6 + 63 19.7245567 2 157 27.4342935 6 + 64 20.2989949 2 158 0.0408236 7 + 65 20.3825405 2 159 0.5097026 7 + 66 -0.3316994 3 160 1.3007709 7 + 67 -0.0787666 3 161 1.3104869 7 + 68 0.1116840 3 162 1.6422496 7 + 69 0.3597027 3 163 3.9018481 7 + 70 0.3681866 3 164 3.9274594 7 + 71 0.6773106 3 165 4.3106227 7 + 72 1.4395069 3 166 6.7412042 7 + 73 1.4671687 3 167 6.7529082 7 + 74 2.1339768 3 168 6.7764458 7 + 75 3.0553050 3 169 9.6524733 7 + 76 3.0655659 3 170 9.6962364 7 + 77 3.0862679 3 171 10.8621658 7 + 78 3.7768900 3 172 16.7377489 7 + 79 3.8314081 3 173 16.7585002 7 + 80 5.7740442 3 174 16.8001770 7 + 81 7.8643053 3 175 23.3022183 7 + 82 7.8862472 3 176 23.3539128 7 + 83 7.9304845 3 177 27.4342935 7 + 84 8.8215247 3 178 0.3628603 8 + 85 8.8994180 3 179 1.4498403 8 + 86 17.5401999 3 180 3.0591460 8 + 87 19.6241036 3 181 3.0745929 8 + 88 19.6575420 3 182 3.7972212 8 + 89 19.7245567 3 183 7.8725200 8 + 90 20.2989949 3 184 7.9055421 8 + 91 20.3825405 3 185 8.8505693 8 + 92 0.0465994 4 186 19.6366390 8 + 93 0.5286201 4 187 19.6868346 8 + 94 1.3043972 4 188 20.3301711 8 +------------------------------------------------------------------------ + -1.61284136840915 -1.11013745303166 -1.11013745303166 + -0.136653132269189 3.573978872995014E-002 3.914547464250341E-002 + 0.165168976980088 0.477445394430711 0.482100176641638 + 1.16819659091089 1.29635142681431 1.30048067721013 + 1.31297931017575 1.56762879118832 1.58122031427894 + 3.88274665491605 3.89187672572279 3.91920701332147 + 4.22828191329543 4.23707279612567 4.24698334267402 + 6.73186717555332 6.73691553080577 6.75210475962434 + 6.77756924442522 9.61788413703364 9.63279333936647 + 9.67744318066033 10.7935167595889 10.8238136562524 + 14.2772359641575 16.7180952736443 16.7267111092718 + 16.7526131145175 16.7959662121239 23.2651054201357 + 23.2835667762324 23.3390437956983 27.3863602237133 + 27.4289631179804 74.1397779062058 -9.393036674020835E-002 + 7.255548741795025E-002 0.358003239334163 0.365116169967264 + 0.597030677780628 1.42502173307693 1.44054079595741 + 2.03089568045648 3.05024314402234 3.05906337289789 + 3.07683188225602 3.74179497638040 3.76696170628936 + 5.67621774521303 7.84807194414563 7.86536252753429 + 7.90013736667797 8.77641242501761 8.81741074884202 + 17.4757543517540 19.5982277911663 19.6240359845030 + 19.6757657264239 20.2589944096025 20.3105105030318 + -9.393036674021012E-002 7.255548741795013E-002 0.358003239334158 + 0.365116169967264 0.597030677780616 1.42502173307693 + 1.44054079595740 2.03089568045645 3.05024314402233 + 3.05906337289790 3.07683188225603 3.74179497638039 + 3.76696170628933 5.67621774521310 7.84807194414564 + 7.86536252753430 7.90013736667799 8.77641242501761 + 8.81741074884200 17.4757543517535 19.5982277911663 + 19.6240359845030 19.6757657264239 20.2589944096025 + 20.3105105030319 3.914547464249225E-002 0.477445394430721 + 1.30048067721014 1.31297931017576 1.56762879118833 + 3.89187672572281 3.91920701332150 4.23707279612570 + 6.73691553080579 6.75210475962436 6.77756924442533 + 9.63279333936651 9.67744318066032 10.8238136562525 + 16.7267111092719 16.7526131145176 16.7959662121240 + 23.2835667762325 23.3390437956986 27.4289631179804 + -0.467303529598126 -8.880508713270843E-002 8.799108206023575E-002 + 0.357126916418727 0.360648159091513 0.628314867930493 + 1.42308959964684 1.43082614637176 2.05537598976999 + 3.04914357831942 3.05354578196822 3.06681592256187 + 3.73865422621418 3.75122233553734 5.67177074895851 + 7.84591513909299 7.85454837748575 7.88054465540724 + 8.77130607312348 8.79175486170643 17.4544679208397 + 19.5950042403955 19.6079016886289 19.6466484221287 + 20.2525869228422 20.2782581356779 3.653943998414869E-002 + 0.480793886420914 1.29738135022590 1.30567231605909 + 1.57753595880479 3.88502891096019 3.90328449793125 + 4.23536844410687 6.73312857793213 6.74323630016314 + 6.76354053966262 9.62161246717570 9.65141280037713 + 10.8010059157068 16.7202483837556 16.7374936575968 + 16.7720935564723 23.2697192949437 23.3066653345614 + 27.3969607487434 3.653943998414411E-002 0.480793886420909 + 1.29738135022589 1.30567231605908 1.57753595880477 + 3.88502891096020 3.90328449793125 4.23536844410682 + 6.73312857793213 6.74323630016313 6.76354053966262 + 9.62161246717570 9.65141280037713 10.8010059157068 + 16.7202483837557 16.7374936575969 16.7720935564723 + 23.2697192949438 23.3066653345614 27.3969607487434 + 0.360648159091511 1.43082614637175 3.05354578196824 + 3.06681592256189 3.75122233553734 7.85454837748578 + 7.88054465540732 8.79175486170643 19.6079016886289 + 19.6466484221288 20.2782581356780 + -1.31199839477176 -0.128665882050111 3.885869409031309E-002 + 4.659942019989875E-002 0.185214073828236 0.503248521578706 + 0.528620053609378 1.21584917890459 1.29956667671226 + 1.30439720115629 1.31911886922134 1.62938709556985 + 1.68057042029339 3.89866415476555 3.91142099682476 + 3.95012455238608 4.28866733515798 4.30949210730473 + 4.36611237940500 6.73974420884176 6.74558818939013 + 6.76318440007102 6.79273043290155 9.64701624084352 + 9.66886069184709 9.73472841742057 10.8411349011477 + 10.9264388014533 14.3290101255543 16.7351590388668 + 16.7455238901158 16.7767050488670 16.8289666544245 + 23.2957703637053 23.3215803834045 23.3993131697505 + 27.4156813459504 27.4906884843403 74.1575748004020 + -0.331699439751445 -7.876656354762923E-002 0.111683976505845 + 0.359702690000280 0.368186644934319 0.677310616767729 + 1.43950694550627 1.46716874614177 2.13397677063954 + 3.05530501115425 3.06556592960324 3.08626791801543 + 3.77689003924735 3.83140811217241 5.77404423337352 + 7.86430525522397 7.88624721978350 7.93048450083186 + 8.82152466015036 8.89941796480686 17.5401999147123 + 19.6241036407110 19.6575420459407 19.7245566751294 + 20.2989949377031 20.3825404653793 -0.331699439751440 + -7.876656354762808E-002 0.111683976505834 0.359702690000281 + 0.368186644934320 0.677310616767655 1.43950694550627 + 1.46716874614176 2.13397677063945 3.05530501115425 + 3.06556592960325 3.08626791801544 3.77689003924733 + 3.83140811217239 5.77404423337359 7.86430525522398 + 7.88624721978353 7.93048450083184 8.82152466015032 + 8.89941796480684 17.5401999147144 19.6241036407110 + 19.6575420459408 19.7245566751294 20.2989949377031 + 20.3825404653793 4.659942019990424E-002 0.528620053609385 + 1.30439720115630 1.31911886922135 1.68057042029340 + 3.91142099682478 3.95012455238610 4.36611237940502 + 6.74558818939014 6.76318440007104 6.79273043290164 + 9.66886069184714 9.73472841742058 10.9264388014533 + 16.7455238901158 16.7767050488670 16.8289666544245 + 23.3215803834046 23.3993131697507 27.4906884843403 + -0.398331361924306 -8.552141104005132E-002 9.615904479293277E-002 + 0.358652656875091 0.362860297361538 0.645227539285626 + 1.43605910575775 1.44984032034359 2.08056880214572 + 3.05402648822116 3.05914600159402 3.07459293223813 + 3.77013331389541 3.79722119529225 5.70071086939977 + 7.86157057070147 7.87251999927922 7.90554211258034 + 8.81188181971391 8.85056925824276 17.4749152526053 + 19.6199260945129 19.6366389869041 19.6868346458806 + 20.2886392831575 20.3301710900515 4.082359690316484E-002 + 0.509702611731922 1.30077094745415 1.31048690312859 + 1.64224963385199 3.90184812489969 3.92745935346139 + 4.31062265227237 6.74120420875791 6.75290816470834 + 6.77644579151542 9.65247332752974 9.69623635893454 + 10.8621657781706 16.7377489066711 16.7585001944743 + 16.8001770479338 23.3022182858876 23.3539127977055 + 27.4342934752964 4.082359690317045E-002 0.509702611731939 + 1.30077094745416 1.31048690312860 1.64224963385195 + 3.90184812489969 3.92745935346140 4.31062265227233 + 6.74120420875792 6.75290816470834 6.77644579151542 + 9.65247332752975 9.69623635893454 10.8621657781706 + 16.7377489066711 16.7585001944743 16.8001770479339 + 23.3022182858876 23.3539127977055 27.4342934752965 + 0.362860297361536 1.44984032034359 3.05914600159404 + 3.07459293223816 3.79722119529225 7.87251999927925 + 7.90554211258042 8.85056925824276 19.6366389869041 + 19.6868346458806 20.3301710900516 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.90/ 130.06 seconds. +--executable xvtran finished with status 0 in 130.14 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18583924 + PPPH 1205310 + PPHH 20216 + PHPH 13765 + PHHH 500 + HHHH 9 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37957210 + PPPH1H 1231982 + PPPH2H 410070 + PPHH 13617 + PHPH1P 2438 + PHPH2P 14088 + PHHH1P 88 + PHHH2P 186 + HHHH 3 + + TOTAL 39629682 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.888058536459 a.u. + E2(AA) = -0.014630378881 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.068590004705 a.u. + E2(SINGLE) = -0.004100346150 a.u. + E2(TOT) = -0.083220383587 a.u. + Total MP2 energy = -53.975379266196 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 96 14]-0.01143 [ 3 2 71 46]-0.01030 [ 3 1 162 112] 0.01028 +[ 2 1 142 112] 0.01028 [ 3 2 93 8]-0.01005 [ 2 1 139 112]-0.00993 +[ 3 1 159 112]-0.00993 [ 3 2 93 14] 0.00955 [ 3 2 96 8] 0.00955 +[ 3 2 74 46]-0.00789 [ 3 2 71 49]-0.00789 [ 3 2 74 49]-0.00756 +[ 3 2 68 46]-0.00746 [ 3 2 71 43]-0.00746 [ 3 2 96 20] 0.00646 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0527217255. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.06316 [ 3 1 162 112] 0.01998 [ 2 1 142 112] 0.01998 +[ 2 1 14 40] 0.01910 [ 3 1 14 66]-0.01910 [ 3 1 96 40] 0.01910 +[ 2 1 96 66] 0.01910 [ 2 1 139 112]-0.01863 [ 3 1 159 112]-0.01863 +[ 2 1 8 40]-0.01825 [ 2 1 93 66]-0.01825 [ 3 1 93 40]-0.01825 +[ 3 1 8 66] 0.01825 [ 1 1 112 114]-0.01540 [ 1 1 114 112]-0.01269 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1304283259. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.51/ 13.98 seconds. +--executable xintprc finished with status 0 in 14.14 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.087378615027 a.u. + The total correlation energy is -0.098854523099 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.25739922E-01. + Largest element of DIIS residual : -0.25739922E-01. + The total correlation energy is -0.102657969752 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13240255E-01. + Largest element of DIIS residual : -0.52396421E-02. + The total correlation energy is -0.105025613784 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28237255E-02. + Largest element of DIIS residual : -0.49782883E-03. + The total correlation energy is -0.105372342438 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.37148820E-03. + Largest element of DIIS residual : -0.89876490E-04. + The total correlation energy is -0.105403032684 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.25889454E-04. + Largest element of DIIS residual : 0.18326104E-04. + The total correlation energy is -0.105399830003 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72092531E-05. + Largest element of DIIS residual : -0.57674680E-05. + The total correlation energy is -0.105400343118 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.18788798E-05. + Largest element of DIIS residual : 0.11847407E-05. + The total correlation energy is -0.105400399004 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.64769580E-06. + Largest element of DIIS residual : 0.36003210E-06. + The total correlation energy is -0.105400368311 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.19138042E-06. + Largest element of DIIS residual : 0.92728396E-07. + The total correlation energy is -0.105400352545 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.44794379E-07. + Largest element of DIIS residual : 0.26252909E-07. + The total correlation energy is -0.105400348759 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.16657835E-07. + Largest element of DIIS residual : 0.10507905E-07. + The total correlation energy is -0.105400347642 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.54129683E-08. + Largest element of DIIS residual : 0.27489520E-08. + The total correlation energy is -0.105400347198 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.15658261E-08. + Largest element of DIIS residual : 0.72523956E-09. + The total correlation energy is -0.105400347028 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.41040600E-09. + Largest element of DIIS residual : 0.13443941E-09. + The total correlation energy is -0.105400346967 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.64254454E-10. + Largest element of DIIS residual : -0.54372269E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.105400346959 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01613 [ 1 4 ] 0.01322 [ 1 10 ] 0.01266 +[ 1 15 ]-0.01086 [ 1 9 ] 0.00950 [ 1 19 ]-0.00628 +[ 1 5 ]-0.00400 [ 2 46 ] 0.00139 [ 3 71 ] 0.00139 +[ 1 21 ] 0.00125 [ 3 74 ] 0.00123 [ 2 49 ] 0.00123 +[ 1 29 ]-0.00115 [ 3 68 ] 0.00035 [ 2 43 ] 0.00035 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 88 symmetry allowed elements): 0.0294834913. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 71 46]-0.01274 [ 3 2 96 14]-0.01199 [ 3 2 93 8]-0.01028 +[ 3 1 159 112]-0.01013 [ 2 1 139 112]-0.01013 [ 3 2 93 14] 0.00999 +[ 3 2 96 8] 0.00999 [ 3 1 162 112] 0.00980 [ 2 1 142 112] 0.00980 +[ 3 2 71 49]-0.00964 [ 3 2 74 46]-0.00964 [ 3 2 71 43]-0.00924 +[ 3 2 68 46]-0.00924 [ 3 2 74 49]-0.00884 [ 2 1 46 10]-0.00760 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0580403092. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 12 ] 0.02171 [ 1 6 ]-0.02160 [ 1 5 ] 0.01115 +[ 1 3 ] 0.01005 [ 1 2 ]-0.01001 [ 1 17 ] 0.00901 +[ 1 8 ]-0.00630 [ 1 18 ] 0.00466 [ 1 27 ] 0.00190 +[ 1 14 ] 0.00046 [ 1 29 ] 0.00040 [ 1 9 ] 0.00031 +[ 1 24 ] 0.00020 [ 1 37 ]-0.00009 [ 1 34 ]-0.00003 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0375515040. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.11686 [ 1 1 112 114]-0.02713 [ 3 1 159 112]-0.02528 +[ 2 1 139 112]-0.02528 [ 2 1 142 112] 0.02526 [ 3 1 162 112] 0.02526 +[ 2 1 8 40]-0.02447 [ 3 1 93 40]-0.02447 [ 2 1 93 66]-0.02447 +[ 3 1 8 66] 0.02447 [ 2 1 14 40] 0.02381 [ 3 1 14 66]-0.02381 +[ 3 1 96 40] 0.02381 [ 2 1 96 66] 0.02381 [ 1 1 114 112]-0.02301 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1886183086. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.087378615027 -53.975437151487 DIIS + 1 -0.098854523099 -53.986913059559 DIIS + 2 -0.102657969752 -53.990716506211 DIIS + 3 -0.105025613784 -53.993084150244 DIIS + 4 -0.105372342438 -53.993430878897 DIIS + 5 -0.105403032684 -53.993461569144 DIIS + 6 -0.105399830003 -53.993458366463 DIIS + 7 -0.105400343118 -53.993458879578 DIIS + 8 -0.105400399004 -53.993458935464 DIIS + 9 -0.105400368311 -53.993458904770 DIIS + 10 -0.105400352545 -53.993458889004 DIIS + 11 -0.105400348759 -53.993458885219 DIIS + 12 -0.105400347642 -53.993458884101 DIIS + 13 -0.105400347198 -53.993458883658 DIIS + 14 -0.105400347028 -53.993458883487 DIIS + 15 -0.105400346959 -53.993458883418 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000029578126939 + @TRPS2-I, E4ST B 0.000007224895994 + E(CCSD) = -53.993458883418 + E(CCSD(T)) = -53.995495282453 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.87/ 7.39 seconds. +--executable xvcc finished with status 0 in 7.50 seconds (walltime). + The final electronic energy is -53.995495282453469 a.u. + This computation required 216.25 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt b/N+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..5f4e9c1 --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt @@ -0,0 +1,977 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra297 + Sat 16 Mar 2024 05:16:30 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 1.19 seconds. +--executable xjoda finished with status 0 in 1.32 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 3 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 9046.00000000000 7.000000000000000E-004 -1.530000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1357.00000000000 5.389000000000000E-003 -1.208000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 309.300000000000 2.740600000000000E-002 -5.992000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 87.7300000000000 0.103207000000000 -2.454400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 28.5600000000000 0.278723000000000 -6.745900000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 10.2100000000000 0.448540000000000 -0.158078000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.83800000000000 0.278238000000000 -0.121831000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.746600000000000 1.544000000000000E-002 0.549003000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.224800000000000 -2.864000000000000E-003 0.578815000000000 + 1.00000000000000 0.000000000000000E+000 + 6.124000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 13.5500000000000 3.991900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 2.91700000000000 0.217169000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.797300000000000 0.510319000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.218500000000000 0.462214000000000 1.00000000000000 + 0.000000000000000E+000 + 5.611000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 0.817000000000000 1.00000000000000 0.000000000000000E+000 + 0.230000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.15 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.47 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.55 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -52.924886825799277 0.5080043740D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -53.780560281107491 0.3548069623D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.872861286052341 0.4531231838D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.875805529599695 0.1790053863D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.875875400858284 0.1841630300D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.875878959997451 0.2522813627D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.875879127201259 0.4748363181D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.875879130642232 0.5557222439D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.875879130648329 0.2180100310D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.875879130648279 0.2648446107D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.875879130648322 0.2637380314D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.875879130648393 0.3192757170D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3326345444 -444.4335805189 Ag Ag (1) + 2 2 -1.6146373236 -43.9365152650 Ag Ag (1) + 3 12 -1.1094925490 -30.1908271313 u B3u (3) + 4 9 -1.1094925490 -30.1908271313 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 17 -0.4690346606 -12.7630819767 Au B1u (5) + 6 3 -0.1185754204 -3.2266012269 Ag Ag (1) + 7 13 -0.0701422524 -1.9086677223 u B3u (3) + 8 10 -0.0701422524 -1.9086677223 u B2u (2) + 9 18 -0.0588534991 -1.6014851288 Au B1u (5) + 10 4 0.3079829916 8.3806432650 g Ag (1) + 11 15 0.3079829916 8.3806432650 g B1g (4) + 12 22 0.3101798867 8.4404238188 g B2g (7) + 13 20 0.3101798867 8.4404238188 g B3g (6) + 14 5 0.3109607867 8.4616731882 Ag Ag (1) + 15 14 0.6002657286 16.3340608841 u B3u (3) + 16 11 0.6002657286 16.3340608841 u B2u (2) + 17 19 0.6704404153 18.2436111886 Au B1u (5) + 18 6 0.8704531647 23.6862347968 Ag Ag (1) + 19 16 1.8947075920 51.5576147175 g B1g (4) + 20 7 1.8947075920 51.5576147175 g Ag (1) + 21 23 1.9144285872 52.0942502784 g B2g (7) + 22 21 1.9144285872 52.0942502784 g B3g (6) + 23 8 1.9213369070 52.2822352168 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2613822802 -442.4947078409 Ag Ag (1) + 2 2 -1.3150042196 -35.7830839931 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 17 -0.3997244111 -10.8770542041 Au B1u (5) + 4 12 -0.3332883074 -9.0692359157 u B3u (3) + 5 9 -0.3332883074 -9.0692359157 u B2u (2) + 6 3 -0.1058913210 -2.8814493337 Ag Ag (1) + 7 18 -0.0517709015 -1.4087578506 Au B1u (5) + 8 10 -0.0376393295 -1.0242182246 u B2u (2) + 9 13 -0.0376393295 -1.0242182246 u B3u (3) + 10 4 0.3327215938 9.0538148534 Ag Ag (1) + 11 22 0.3399135169 9.2495170303 g B2g (7) + 12 20 0.3399135169 9.2495170303 g B3g (6) + 13 15 0.3603608930 9.8059184222 g B1g (4) + 14 5 0.3603608930 9.8059184222 g Ag (1) + 15 19 0.7021071033 19.1053055763 Au B1u (5) + 16 14 0.7543063518 20.5257193389 u B3u (3) + 17 11 0.7543063518 20.5257193389 u B2u (2) + 18 6 0.9383265746 25.5331641764 Ag Ag (1) + 19 7 1.9961493893 54.3179863563 Ag Ag (1) + 20 21 2.0138036637 54.7983835848 g B3g (6) + 21 23 2.0138036637 54.7983835848 g B2g (7) + 22 16 2.0671281172 56.2494157347 g B1g (4) + 23 8 2.0671281172 56.2494157347 g Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 9.91 seconds. +--executable xvscf finished with status 0 in 9.98 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6146373 1 12 -0.0701423 3 + 2 -1.1094925 2 13 0.6002657 3 + 3 -1.1094925 3 14 0.3079830 4 + 4 -0.1185754 1 15 1.8947076 4 + 5 0.3079830 1 16 -0.4690347 5 + 6 0.3109608 1 17 -0.0588535 5 + 7 0.8704532 1 18 0.6704404 5 + 8 1.8947076 1 19 0.3101799 6 + 9 1.9213369 1 20 1.9144286 6 + 10 -0.0701423 2 21 0.3101799 7 + 11 0.6002657 2 22 1.9144286 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3150042 1 12 -0.0376393 3 + 2 -0.1058913 1 13 0.7543064 3 + 3 0.3327216 1 14 0.3603609 4 + 4 0.3603609 1 15 2.0671281 4 + 5 0.9383266 1 16 -0.3997244 5 + 6 1.9961494 1 17 -0.0517709 5 + 7 2.0671281 1 18 0.7021071 5 + 8 -0.3332883 2 19 0.3399135 6 + 9 -0.0376393 2 20 2.0138037 6 + 10 0.7543064 2 21 0.3399135 7 + 11 -0.3332883 3 22 2.0138037 7 +------------------------------------------------------------------------ + -1.61463732362243 -1.10949254903710 -1.10949254903710 + -0.118575420421472 0.307982991597279 0.310960786659717 + 0.870453164715800 1.89470759202582 1.92133690699306 + -7.014225238872092E-002 0.600265728648538 -7.014225238872114E-002 + 0.600265728648536 0.307982991597279 1.89470759202582 + -0.469034660571392 -5.885349911190895E-002 0.670440415336440 + 0.310179886658255 1.91442858720608 0.310179886658255 + 1.91442858720608 + -1.31500421963443 -0.105891320972478 0.332721593764565 + 0.360360893014215 0.938326574619997 1.99614938931302 + 2.06712811722449 -0.333288307410421 -3.763932945041898E-002 + 0.754306351763675 -0.333288307410422 -3.763932945041856E-002 + 0.754306351763674 0.360360893014215 2.06712811722448 + -0.399724411075915 -5.177090153228175E-002 0.702107103318401 + 0.339913516866979 2.01380366368454 0.339913516866978 + 2.01380366368454 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 6.60 seconds. +--executable xvtran finished with status 0 in 6.67 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2581 + PPPH 1438 + PPHH 254 + PHPH 190 + PHHH 56 + HHHH 9 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3717 + PPPH 708 + PPHH 48 + PHPH 48 + PHHH 6 + HHHH 1 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 5968 + PPPH1H 1762 + PPPH2H 590 + PPHH 173 + PHPH1P 42 + PHPH2P 229 + PHHH1P 10 + PHHH2P 26 + HHHH 3 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.875879130648 a.u. + E2(AA) = -0.008978613757 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.046955706676 a.u. + E2(SINGLE) = -0.003819353162 a.u. + E2(TOT) = -0.055934320433 a.u. + Total MP2 energy = -53.935632804243 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 13 11]-0.02032 [ 3 2 15 8]-0.01536 [ 3 1 13 7]-0.01193 +[ 2 1 11 7]-0.01193 [ 3 1 22 16]-0.01154 [ 2 1 20 16]-0.01154 +[ 3 2 14 5]-0.01137 [ 3 2 15 5] 0.01028 [ 3 2 14 8] 0.01028 +[ 2 1 19 16] 0.01028 [ 3 1 21 16] 0.01028 [ 3 2 13 10]-0.00907 +[ 3 2 12 11]-0.00907 [ 3 2 22 20]-0.00772 [ 2 1 11 4]-0.00690 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 64 symmetry allowed elements): 0.0480683820. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.06300 [ 3 1 22 16]-0.02255 [ 2 1 20 16]-0.02255 +[ 3 1 8 11] 0.02153 [ 2 1 15 11]-0.02153 [ 3 1 15 8]-0.02153 +[ 2 1 8 8]-0.02153 [ 3 1 13 5]-0.02030 [ 2 1 11 5]-0.02030 +[ 2 1 19 16] 0.01924 [ 3 1 21 16] 0.01924 [ 2 1 5 8] 0.01882 +[ 2 1 14 11] 0.01882 [ 3 1 14 8] 0.01882 [ 3 1 5 11]-0.01882 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 173 symmetry allowed elements): 0.1217835499. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 24.02 seconds. +--executable xintprc finished with status 0 in 24.08 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.059807546531 a.u. + transposing abij + The total correlation energy is -0.075302219427 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.29226313E-01. + Largest element of DIIS residual : -0.29226313E-01. + transposing abij + The total correlation energy is -0.080145570818 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14960646E-01. + Largest element of DIIS residual : -0.62390313E-02. + transposing abij + The total correlation energy is -0.083116127228 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.34996324E-02. + Largest element of DIIS residual : -0.49873662E-03. + transposing abij + The total correlation energy is -0.083614656419 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.37270221E-03. + Largest element of DIIS residual : 0.60481407E-04. + transposing abij + The total correlation energy is -0.083678478111 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.25702331E-04. + Largest element of DIIS residual : -0.22758909E-04. + transposing abij + The total correlation energy is -0.083669918878 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.23670352E-04. + Largest element of DIIS residual : 0.40367038E-05. + transposing abij + The total correlation energy is -0.083676329407 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.29448639E-05. + Largest element of DIIS residual : -0.26591831E-05. + transposing abij + The total correlation energy is -0.083677088489 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.19501992E-05. + Largest element of DIIS residual : -0.88571440E-06. + transposing abij + The total correlation energy is -0.083677475339 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.43182254E-06. + Largest element of DIIS residual : 0.24507717E-06. + transposing abij + The total correlation energy is -0.083677426966 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.64648106E-06. + Largest element of DIIS residual : -0.14667792E-06. + transposing abij + The total correlation energy is -0.083677510749 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.29774258E-06. + Largest element of DIIS residual : -0.78417088E-07. + transposing abij + The total correlation energy is -0.083677557798 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.38529714E-07. + Largest element of DIIS residual : -0.14040763E-07. + transposing abij + The total correlation energy is -0.083677551763 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.12855322E-06. + Largest element of DIIS residual : 0.12430080E-07. + transposing abij + The total correlation energy is -0.083677563693 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.24064974E-07. + Largest element of DIIS residual : 0.44322473E-08. + transposing abij + The total correlation energy is -0.083677564110 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.24224632E-07. + Largest element of DIIS residual : 0.18949728E-08. + transposing abij + The total correlation energy is -0.083677566486 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.42512823E-08. + Largest element of DIIS residual : 0.26099675E-09. + transposing abij + The total correlation energy is -0.083677566239 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.80718352E-08. + Largest element of DIIS residual : -0.48185553E-09. + transposing abij + The total correlation energy is -0.083677566462 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.86939068E-08. + Largest element of DIIS residual : 0.19230865E-09. + transposing abij + The total correlation energy is -0.083677566423 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.14599015E-07. + Largest element of DIIS residual : -0.15196525E-09. + transposing abij + The total correlation energy is -0.083677566580 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.11943411E-07. + Largest element of DIIS residual : -0.15726031E-09. + transposing abij + The total correlation energy is -0.083677566785 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.71518356E-08. + Largest element of DIIS residual : 0.14816423E-09. + transposing abij + The total correlation energy is -0.083677567289 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.63132803E-08. + Largest element of DIIS residual : 0.39412506E-10. + transposing abij + The total correlation energy is -0.083677567020 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.15790939E-08. + Largest element of DIIS residual : 0.46222915E-10. + transposing abij + The total correlation energy is -0.083677567070 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.25216102E-09. + Largest element of DIIS residual : 0.16047723E-10. + transposing abij + The total correlation energy is -0.083677567080 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.48750217E-10. + Largest element of DIIS residual : 0.57306486E-11. + Amplitude equations converged in 25iterations. + The total correlation energy is -0.083677567078 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01716 [ 1 4 ] 0.01460 [ 1 9 ] 0.01239 +[ 1 6 ] 0.01012 [ 2 10 ]-0.00242 [ 3 12 ]-0.00242 +[ 3 13 ]-0.00234 [ 2 11 ]-0.00234 [ 1 5 ]-0.00000 +[ 1 8 ]-0.00000 [ 1 3 ] 0.00000 [ 1 3 ] 0.00000 +[ 1 3 ] 0.00000 [ 1 3 ] 0.00000 [ 1 3 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 10 symmetry allowed elements): 0.0280421863. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 13 11]-0.02553 [ 3 2 15 8]-0.01604 [ 3 1 13 7]-0.01458 +[ 2 1 11 7]-0.01458 [ 3 2 14 5]-0.01195 [ 3 2 13 10]-0.01188 +[ 3 2 12 11]-0.01188 [ 2 1 19 16] 0.01120 [ 3 1 21 16] 0.01120 +[ 3 1 22 16]-0.01117 [ 2 1 20 16]-0.01117 [ 3 2 15 5] 0.01086 +[ 3 2 14 8] 0.01086 [ 2 1 11 4]-0.00858 [ 3 1 13 4]-0.00858 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 64 symmetry allowed elements): 0.0551707318. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ]-0.02549 [ 1 3 ]-0.02477 [ 1 2 ]-0.01526 +[ 1 5 ]-0.01259 [ 1 4 ]-0.00000 [ 1 7 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 6 symmetry allowed elements): 0.0406737088. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.12424 [ 1 1 16 17]-0.03113 [ 3 1 22 16]-0.02955 +[ 2 1 20 16]-0.02955 [ 2 1 19 16] 0.02872 [ 3 1 21 16] 0.02872 +[ 3 1 8 11] 0.02780 [ 2 1 15 11]-0.02780 [ 3 1 15 8]-0.02780 +[ 2 1 8 8]-0.02780 [ 2 1 5 8] 0.02765 [ 2 1 14 11] 0.02765 +[ 3 1 14 8] 0.02765 [ 3 1 5 11]-0.02765 [ 1 1 16 18]-0.02704 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 173 symmetry allowed elements): 0.1940072144. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.059807546531 -53.935686677180 DIIS + 1 -0.075302219427 -53.951181350075 DIIS + 2 -0.080145570818 -53.956024701467 DIIS + 3 -0.083116127228 -53.958995257877 DIIS + 4 -0.083614656419 -53.959493787067 DIIS + 5 -0.083678478111 -53.959557608759 DIIS + 6 -0.083669918878 -53.959549049527 DIIS + 7 -0.083676329407 -53.959555460055 DIIS + 8 -0.083677088489 -53.959556219137 DIIS + 9 -0.083677475339 -53.959556605987 DIIS + 10 -0.083677426966 -53.959556557614 DIIS + 11 -0.083677510749 -53.959556641398 DIIS + 12 -0.083677557798 -53.959556688446 DIIS + 13 -0.083677551763 -53.959556682411 DIIS + 14 -0.083677563693 -53.959556694341 DIIS + 15 -0.083677564110 -53.959556694758 DIIS + 16 -0.083677566486 -53.959556697134 DIIS + 17 -0.083677566239 -53.959556696887 DIIS + 18 -0.083677566462 -53.959556697110 DIIS + 19 -0.083677566423 -53.959556697071 DIIS + 20 -0.083677566580 -53.959556697229 DIIS + 21 -0.083677566785 -53.959556697433 DIIS + 22 -0.083677567289 -53.959556697937 DIIS + 23 -0.083677567020 -53.959556697668 DIIS + 24 -0.083677567070 -53.959556697718 DIIS + 25 -0.083677567078 -53.959556697726 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.87587913064839 a.u. + The correlation energy is -0.08367756707767 a.u. + The total energy is -53.95955669772606 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.43/ 0.44 seconds. +--executable xvcc finished with status 0 in 0.52 seconds (walltime). + The final electronic energy is -53.959556697726057 a.u. + This computation required 43.26 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt b/N+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..d45df03 --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,898 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra284 + Sat 16 Mar 2024 04:40:57 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 0.32 seconds. +--executable xjoda finished with status 0 in 0.37 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 3 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 9046.00000000000 7.000000000000000E-004 -1.530000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1357.00000000000 5.389000000000000E-003 -1.208000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 309.300000000000 2.740600000000000E-002 -5.992000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 87.7300000000000 0.103207000000000 -2.454400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 28.5600000000000 0.278723000000000 -6.745900000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 10.2100000000000 0.448540000000000 -0.158078000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.83800000000000 0.278238000000000 -0.121831000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.746600000000000 1.544000000000000E-002 0.549003000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.224800000000000 -2.864000000000000E-003 0.578815000000000 + 1.00000000000000 0.000000000000000E+000 + 6.124000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 13.5500000000000 3.991900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 2.91700000000000 0.217169000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.797300000000000 0.510319000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.218500000000000 0.462214000000000 1.00000000000000 + 0.000000000000000E+000 + 5.611000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 0.817000000000000 1.00000000000000 0.000000000000000E+000 + 0.230000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.14 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.17 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -52.924886825799277 0.5080043740D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -53.780560281107491 0.3548069623D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.872861286052341 0.4531231838D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.875805529599695 0.1790053863D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.875875400858284 0.1841630300D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.875878959997451 0.2522813627D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.875879127201259 0.4748363181D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.875879130642232 0.5557222439D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.875879130648329 0.2180100310D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.875879130648279 0.2648446107D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.875879130648322 0.2637380314D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.875879130648393 0.3192757170D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3326345444 -444.4335805189 Ag Ag (1) + 2 2 -1.6146373236 -43.9365152650 Ag Ag (1) + 3 12 -1.1094925490 -30.1908271313 u B3u (3) + 4 9 -1.1094925490 -30.1908271313 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 17 -0.4690346606 -12.7630819767 Au B1u (5) + 6 3 -0.1185754204 -3.2266012269 Ag Ag (1) + 7 13 -0.0701422524 -1.9086677223 u B3u (3) + 8 10 -0.0701422524 -1.9086677223 u B2u (2) + 9 18 -0.0588534991 -1.6014851288 Au B1u (5) + 10 4 0.3079829916 8.3806432650 g Ag (1) + 11 15 0.3079829916 8.3806432650 g B1g (4) + 12 22 0.3101798867 8.4404238188 g B2g (7) + 13 20 0.3101798867 8.4404238188 g B3g (6) + 14 5 0.3109607867 8.4616731882 Ag Ag (1) + 15 14 0.6002657286 16.3340608841 u B3u (3) + 16 11 0.6002657286 16.3340608841 u B2u (2) + 17 19 0.6704404153 18.2436111886 Au B1u (5) + 18 6 0.8704531647 23.6862347968 Ag Ag (1) + 19 16 1.8947075920 51.5576147175 g B1g (4) + 20 7 1.8947075920 51.5576147175 g Ag (1) + 21 23 1.9144285872 52.0942502784 g B2g (7) + 22 21 1.9144285872 52.0942502784 g B3g (6) + 23 8 1.9213369070 52.2822352168 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2613822802 -442.4947078409 Ag Ag (1) + 2 2 -1.3150042196 -35.7830839931 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 17 -0.3997244111 -10.8770542041 Au B1u (5) + 4 12 -0.3332883074 -9.0692359157 u B3u (3) + 5 9 -0.3332883074 -9.0692359157 u B2u (2) + 6 3 -0.1058913210 -2.8814493337 Ag Ag (1) + 7 18 -0.0517709015 -1.4087578506 Au B1u (5) + 8 10 -0.0376393295 -1.0242182246 u B2u (2) + 9 13 -0.0376393295 -1.0242182246 u B3u (3) + 10 4 0.3327215938 9.0538148534 Ag Ag (1) + 11 22 0.3399135169 9.2495170303 g B2g (7) + 12 20 0.3399135169 9.2495170303 g B3g (6) + 13 15 0.3603608930 9.8059184222 g B1g (4) + 14 5 0.3603608930 9.8059184222 g Ag (1) + 15 19 0.7021071033 19.1053055763 Au B1u (5) + 16 14 0.7543063518 20.5257193389 u B3u (3) + 17 11 0.7543063518 20.5257193389 u B2u (2) + 18 6 0.9383265746 25.5331641764 Ag Ag (1) + 19 7 1.9961493893 54.3179863563 Ag Ag (1) + 20 21 2.0138036637 54.7983835848 g B3g (6) + 21 23 2.0138036637 54.7983835848 g B2g (7) + 22 16 2.0671281172 56.2494157347 g B1g (4) + 23 8 2.0671281172 56.2494157347 g Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.10 seconds. +--executable xvscf finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6146373 1 12 -0.0701423 3 + 2 -1.1094925 2 13 0.6002657 3 + 3 -1.1094925 3 14 0.3079830 4 + 4 -0.1185754 1 15 1.8947076 4 + 5 0.3079830 1 16 -0.4690347 5 + 6 0.3109608 1 17 -0.0588535 5 + 7 0.8704532 1 18 0.6704404 5 + 8 1.8947076 1 19 0.3101799 6 + 9 1.9213369 1 20 1.9144286 6 + 10 -0.0701423 2 21 0.3101799 7 + 11 0.6002657 2 22 1.9144286 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3150042 1 12 -0.0376393 3 + 2 -0.1058913 1 13 0.7543064 3 + 3 0.3327216 1 14 0.3603609 4 + 4 0.3603609 1 15 2.0671281 4 + 5 0.9383266 1 16 -0.3997244 5 + 6 1.9961494 1 17 -0.0517709 5 + 7 2.0671281 1 18 0.7021071 5 + 8 -0.3332883 2 19 0.3399135 6 + 9 -0.0376393 2 20 2.0138037 6 + 10 0.7543064 2 21 0.3399135 7 + 11 -0.3332883 3 22 2.0138037 7 +------------------------------------------------------------------------ + -1.61463732362243 -1.10949254903710 -1.10949254903710 + -0.118575420421472 0.307982991597279 0.310960786659717 + 0.870453164715800 1.89470759202582 1.92133690699306 + -7.014225238872092E-002 0.600265728648538 -7.014225238872114E-002 + 0.600265728648536 0.307982991597279 1.89470759202582 + -0.469034660571392 -5.885349911190895E-002 0.670440415336440 + 0.310179886658255 1.91442858720608 0.310179886658255 + 1.91442858720608 + -1.31500421963443 -0.105891320972478 0.332721593764565 + 0.360360893014215 0.938326574619997 1.99614938931302 + 2.06712811722449 -0.333288307410421 -3.763932945041898E-002 + 0.754306351763675 -0.333288307410422 -3.763932945041856E-002 + 0.754306351763674 0.360360893014215 2.06712811722448 + -0.399724411075915 -5.177090153228175E-002 0.702107103318401 + 0.339913516866979 2.01380366368454 0.339913516866978 + 2.01380366368454 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 1.22 seconds. +--executable xvtran finished with status 0 in 1.26 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2581 + PPPH 1438 + PPHH 254 + PHPH 190 + PHHH 56 + HHHH 9 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3717 + PPPH 708 + PPHH 48 + PHPH 48 + PHHH 6 + HHHH 1 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 5968 + PPPH1H 1762 + PPPH2H 590 + PPHH 173 + PHPH1P 42 + PHPH2P 229 + PHHH1P 10 + PHHH2P 26 + HHHH 3 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.875879130648 a.u. + E2(AA) = -0.008978613757 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.046955706676 a.u. + E2(SINGLE) = -0.003819353162 a.u. + E2(TOT) = -0.055934320433 a.u. + Total MP2 energy = -53.935632804243 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 13 11]-0.02032 [ 3 2 15 8]-0.01536 [ 3 1 13 7]-0.01193 +[ 2 1 11 7]-0.01193 [ 3 1 22 16]-0.01154 [ 2 1 20 16]-0.01154 +[ 3 2 14 5]-0.01137 [ 3 2 15 5] 0.01028 [ 3 2 14 8] 0.01028 +[ 2 1 19 16] 0.01028 [ 3 1 21 16] 0.01028 [ 3 2 13 10]-0.00907 +[ 3 2 12 11]-0.00907 [ 3 2 22 20]-0.00772 [ 2 1 11 4]-0.00690 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 64 symmetry allowed elements): 0.0480683820. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.06300 [ 3 1 22 16]-0.02255 [ 2 1 20 16]-0.02255 +[ 3 1 8 11] 0.02153 [ 2 1 15 11]-0.02153 [ 3 1 15 8]-0.02153 +[ 2 1 8 8]-0.02153 [ 3 1 13 5]-0.02030 [ 2 1 11 5]-0.02030 +[ 2 1 19 16] 0.01924 [ 3 1 21 16] 0.01924 [ 2 1 5 8] 0.01882 +[ 2 1 14 11] 0.01882 [ 3 1 14 8] 0.01882 [ 3 1 5 11]-0.01882 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 173 symmetry allowed elements): 0.1217835499. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 16.47 seconds. +--executable xintprc finished with status 0 in 16.50 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.059807546531 a.u. + The total correlation energy is -0.074850628915 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28393979E-01. + Largest element of DIIS residual : -0.28393979E-01. + The total correlation energy is -0.079371773752 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14170325E-01. + Largest element of DIIS residual : -0.58601925E-02. + The total correlation energy is -0.082036808758 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33230954E-02. + Largest element of DIIS residual : -0.50843826E-03. + The total correlation energy is -0.082477088274 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.29138262E-03. + Largest element of DIIS residual : -0.81252743E-04. + The total correlation energy is -0.082504373789 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.23343145E-04. + Largest element of DIIS residual : 0.14043817E-04. + The total correlation energy is -0.082497597938 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.10275442E-04. + Largest element of DIIS residual : 0.32614655E-05. + The total correlation energy is -0.082499771462 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.16505981E-05. + Largest element of DIIS residual : 0.13106331E-05. + The total correlation energy is -0.082499749213 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.69973223E-06. + Largest element of DIIS residual : 0.19415844E-06. + The total correlation energy is -0.082499698124 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.94539572E-07. + Largest element of DIIS residual : -0.39621303E-07. + The total correlation energy is -0.082499708303 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.10638289E-07. + Largest element of DIIS residual : -0.67343289E-08. + The total correlation energy is -0.082499707675 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.21650380E-08. + Largest element of DIIS residual : 0.13475494E-08. + The total correlation energy is -0.082499707525 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.50494910E-09. + Largest element of DIIS residual : -0.37339302E-09. + The total correlation energy is -0.082499707589 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.17905588E-09. + Largest element of DIIS residual : -0.79434204E-10. + The total correlation energy is -0.082499707615 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.42323686E-10. + Largest element of DIIS residual : -0.11169490E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.082499707621 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01688 [ 1 4 ] 0.01426 [ 1 9 ] 0.01227 +[ 1 6 ] 0.00989 [ 2 10 ]-0.00235 [ 3 12 ]-0.00235 +[ 3 13 ]-0.00230 [ 2 11 ]-0.00230 [ 1 5 ]-0.00000 +[ 1 8 ]-0.00000 [ 1 3 ] 0.00000 [ 1 3 ] 0.00000 +[ 1 3 ] 0.00000 [ 1 3 ] 0.00000 [ 1 3 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 10 symmetry allowed elements): 0.0275363478. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 13 11]-0.02516 [ 3 2 15 8]-0.01597 [ 3 1 13 7]-0.01436 +[ 2 1 11 7]-0.01436 [ 3 2 14 5]-0.01159 [ 3 2 13 10]-0.01157 +[ 3 2 12 11]-0.01157 [ 3 1 22 16]-0.01103 [ 2 1 20 16]-0.01103 +[ 2 1 19 16] 0.01098 [ 3 1 21 16] 0.01098 [ 3 2 15 5] 0.01080 +[ 3 2 14 8] 0.01080 [ 3 1 13 4]-0.00835 [ 2 1 11 4]-0.00835 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 64 symmetry allowed elements): 0.0542669442. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ]-0.02546 [ 1 3 ]-0.02476 [ 1 2 ]-0.01538 +[ 1 5 ]-0.01275 [ 1 4 ]-0.00000 [ 1 7 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 6 symmetry allowed elements): 0.0407463718. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.12107 [ 1 1 16 17]-0.03045 [ 3 1 22 16]-0.02930 +[ 2 1 20 16]-0.02930 [ 2 1 19 16] 0.02802 [ 3 1 21 16] 0.02802 +[ 3 1 8 11] 0.02763 [ 2 1 15 11]-0.02763 [ 3 1 15 8]-0.02763 +[ 2 1 8 8]-0.02763 [ 2 1 5 8] 0.02710 [ 2 1 14 11] 0.02710 +[ 3 1 14 8] 0.02710 [ 3 1 5 11]-0.02710 [ 1 1 16 18]-0.02651 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 173 symmetry allowed elements): 0.1904562926. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.059807546531 -53.935686677180 DIIS + 1 -0.074850628915 -53.950729759564 DIIS + 2 -0.079371773752 -53.955250904401 DIIS + 3 -0.082036808758 -53.957915939406 DIIS + 4 -0.082477088274 -53.958356218923 DIIS + 5 -0.082504373789 -53.958383504437 DIIS + 6 -0.082497597938 -53.958376728586 DIIS + 7 -0.082499771462 -53.958378902111 DIIS + 8 -0.082499749213 -53.958378879862 DIIS + 9 -0.082499698124 -53.958378828772 DIIS + 10 -0.082499708303 -53.958378838952 DIIS + 11 -0.082499707675 -53.958378838323 DIIS + 12 -0.082499707525 -53.958378838174 DIIS + 13 -0.082499707589 -53.958378838237 DIIS + 14 -0.082499707621 -53.958378838270 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000027631493063 + @TRPS2-I, E4ST B 0.000009230951592 + E(CCSD) = -53.958378838270 + E(CCSD(T)) = -53.959309305786 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. +--executable xvcc finished with status 0 in 0.07 seconds (walltime). + The final electronic energy is -53.959309305785595 a.u. + This computation required 18.60 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt b/N+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..6493149 --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1240 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra284 + Sat 16 Mar 2024 05:22:04 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 0.29 seconds. +--executable xjoda finished with status 0 in 0.34 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 5 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 45840.0000000000 9.200000000000000E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 6868.00000000000 7.170000000000000E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1563.00000000000 3.749000000000000E-003 -8.240000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 442.400000000000 1.553200000000000E-002 -3.478000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 144.300000000000 5.314600000000000E-002 -1.196600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.1800000000000 0.146787000000000 -3.538800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3400000000000 0.304663000000000 -8.007700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.38100000000000 0.397684000000000 -0.146722000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.52900000000000 0.217641000000000 -0.116360000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.05400000000000 1.696300000000000E-002 0.279919000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.411800000000000 -2.745000000000000E-003 0.585481000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.155200000000000 9.530000000000000E-004 0.284028000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.464000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 49.3300000000000 5.533000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3700000000000 3.796200000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.43500000000000 0.149028000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.18200000000000 0.348922000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.417300000000000 0.458972000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.142800000000000 0.244923000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.402000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 2.83700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.968000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.335000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.111000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.02700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.685000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.245000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42700000000000 1.00000000000000 0.000000000000000E+000 + 0.559000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.03 SECONDS. + @TWOEL-I, 19306 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132000 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82315 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286272 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 519893. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.79/ 0.80 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.84/ 0.85 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.89 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.871960432108857 0.1033797252D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.858836777177025 0.1012246446D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.854695264970836 0.1288697507D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.886573721309304 0.2600368615D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.887346438078936 0.5252392982D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.887376576117255 0.6586023282D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.887378120024366 0.1771210097D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.887378309477505 0.4214381826D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.887378310555455 0.3021746720D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.887378310559853 0.2305780838D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.887378310560031 0.2308830043D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.887378310559988 0.8585702371D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.887378310560038 0.7867555479D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 1.99999999999999 + E(ROHF)= -53.887378310560031 0.3969212285D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3210300846 -444.1178071155 Ag Ag (1) + 2 2 -1.6129308677 -43.8900802397 Ag Ag (1) + 3 32 -1.1099565316 -30.2034527393 u B3u (3) + 4 21 -1.1099565316 -30.2034527393 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 51 -0.4672929157 -12.7156866896 Au B1u (5) + 6 3 -0.1294517841 -3.5225621298 Ag Ag (1) + 7 22 -0.0847245822 -2.3054730895 u B2u (2) + 8 33 -0.0847245822 -2.3054730895 u B3u (3) + 9 52 -0.0771367904 -2.0989987779 Au B1u (5) + 10 4 0.0806243302 2.1938995605 Ag Ag (1) + 11 70 0.0813963269 2.2149066582 g B2g (7) + 12 62 0.0813963269 2.2149066582 g B3g (6) + 13 43 0.0840333115 2.2866626567 g B1g (4) + 14 5 0.0840333115 2.2866626567 g Ag (1) + 15 23 0.2510120736 6.8303857735 u B2u (2) + 16 34 0.2510120736 6.8303857735 u B3u (3) + 17 53 0.2844359575 7.7398958915 Au B1u (5) + 18 6 0.3314055045 9.0180022445 Ag Ag (1) + 19 54 0.6808174352 18.5259842558 Au B1u (5) + 20 35 0.6822562883 18.5651374367 u B3u (3) + 21 24 0.6822562883 18.5651374367 u B2u (2) + 22 78 0.6866494877 18.6846824709 u Au (8) + 23 55 0.6866494877 18.6846824709 u B1u (5) + 24 36 0.6941252255 18.8881076396 u B3u (3) + 25 25 0.6941252255 18.8881076396 u B2u (2) + 26 44 0.7221276898 19.6500934299 g B1g (4) + 27 7 0.7221276898 19.6500934299 g Ag (1) + 28 71 0.7308582355 19.8876636584 g B2g (7) + 29 63 0.7308582355 19.8876636584 g B3g (6) + 30 8 0.7340972359 19.9758013393 Ag Ag (1) + 31 26 1.7019700034 46.3129582990 u B2u (2) + 32 37 1.7019700034 46.3129582990 u B3u (3) + 33 56 1.7461846519 47.5161000494 Au B1u (5) + 34 9 2.4084752984 65.5379447547 Ag Ag (1) + 35 64 2.4102782201 65.5870047487 g B3g (6) + 36 72 2.4102782201 65.5870047487 g B2g (7) + 37 10 2.4156894588 65.7342520389 g Ag (1) + 38 45 2.4156894588 65.7342520389 g B1g (4) + 39 11 2.4224995749 65.9195647176 Ag Ag (1) + 40 73 2.4247413766 65.9805672456 g B2g (7) + 41 65 2.4247413766 65.9805672456 g B3g (6) + 42 46 2.4374546358 66.3265126149 g Ag (4) + 43 12 2.4374546358 66.3265126149 g B1g (1) + 44 57 2.6641731944 72.4958382363 Au B1u (5) + 45 27 2.6668398319 72.5684011318 u B2u (2) + 46 38 2.6668398319 72.5684011318 u B3u (3) + 47 58 2.6749239188 72.7883803194 u B1u (5) + 48 79 2.6749239188 72.7883803194 u Au (8) + 49 39 2.6885930258 73.1603356329 u B3u (3) + 50 28 2.6885930258 73.1603356329 u B2u (2) + 51 13 2.6958761868 73.3585205181 g Ag (1) + 52 47 2.6958761868 73.3585205181 g B1g (4) + 53 74 2.7070441451 73.6624161139 g B2g (7) + 54 66 2.7070441451 73.6624161139 g B3g (6) + 55 14 2.7114594814 73.7825635217 Ag Ag (1) + 56 40 7.6156868835 207.2333756422 u B3u (3) + 57 29 7.6156868835 207.2333756422 u B2u (2) + 58 59 7.6245791949 207.4753477374 Au B1u (5) + 59 15 7.6393789842 207.8780704777 Ag Ag (1) + 60 67 7.6427567199 207.9699833388 g B3g (6) + 61 75 7.6427567199 207.9699833388 g B2g (7) + 62 48 7.6529009986 208.2460231939 g B1g (4) + 63 16 7.6529009986 208.2460231939 g Ag (1) + 64 68 7.6698431395 208.7070422869 g B3g (6) + 65 76 7.6698431395 208.7070422869 g B2g (7) + 66 49 7.6936292524 209.3542953236 g B1g (4) + 67 17 7.6936292524 209.3542953237 g Ag (1) + 68 60 8.5056439132 231.4503375848 Au B1u (5) + 69 41 8.5101140100 231.5719751033 u B3u (3) + 70 30 8.5101140100 231.5719751033 u B2u (2) + 71 61 8.5236116758 231.9392652616 u B1u (5) + 72 80 8.5236116758 231.9392652616 u Au (8) + 73 31 8.5463947164 232.5592233169 u B2u (2) + 74 42 8.5463947164 232.5592233169 u B3u (3) + 75 18 8.9104482045 242.4656223593 Ag Ag (1) + 76 77 8.9139936972 242.5621001204 g B2g (7) + 77 69 8.9139936972 242.5621001204 g B3g (6) + 78 50 8.9249586941 242.8604728555 g B1g (4) + 79 19 8.9249586941 242.8604728555 g Ag (1) + 80 20 28.9383862841 787.4535241536 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2488573773 -442.1538879065 Ag Ag (1) + 2 2 -1.3121165573 -35.7045067050 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 51 -0.3983266003 -10.8390178396 Au B1u (5) + 4 32 -0.3316753598 -9.0253453787 u B3u (3) + 5 21 -0.3316753598 -9.0253453787 u B2u (2) + 6 3 -0.1199915786 -3.2651368501 Ag Ag (1) + 7 52 -0.0723706975 -1.9693067975 Au B1u (5) + 8 22 -0.0626071294 -1.7036266018 u B2u (2) + 9 33 -0.0626071294 -1.7036266018 u B3u (3) + 10 4 0.0860353631 2.3411412509 Ag Ag (1) + 11 70 0.0888252297 2.4170573809 g B2g (7) + 12 62 0.0888252297 2.4170573809 g B3g (6) + 13 43 0.0970804340 2.6416929090 g B1g (4) + 14 5 0.0970804340 2.6416929090 g Ag (1) + 15 53 0.3013387412 8.1998440208 Au B1u (5) + 16 23 0.3320355371 9.0351463015 u B2u (2) + 17 34 0.3320355371 9.0351463016 u B3u (3) + 18 6 0.3651635460 9.9366052544 Ag Ag (1) + 19 54 0.6864337888 18.6788130063 Au B1u (5) + 20 35 0.6885030630 18.7351208192 u B3u (3) + 21 24 0.6885030630 18.7351208192 u B2u (2) + 22 78 0.6947652215 18.9055228155 u Au (8) + 23 55 0.6947652215 18.9055228155 u B1u (5) + 24 36 0.7054506544 19.1962882258 u B3u (3) + 25 25 0.7054506544 19.1962882258 u B2u (2) + 26 7 0.7702045508 20.9583313271 Ag Ag (1) + 27 71 0.7799778402 21.2242760539 g B2g (7) + 28 63 0.7799778402 21.2242760539 g B3g (6) + 29 44 0.8087548975 22.0073395928 g B1g (4) + 30 8 0.8087548975 22.0073395928 g Ag (1) + 31 56 1.7785211980 48.3960222032 Au B1u (5) + 32 26 1.8403340757 50.0780361168 u B2u (2) + 33 37 1.8403340757 50.0780361168 u B3u (3) + 34 9 2.4193402280 65.8335945202 Ag Ag (1) + 35 72 2.4217575070 65.8993720253 g B2g (7) + 36 64 2.4217575070 65.8993720253 g B3g (6) + 37 45 2.4290331342 66.0973519063 g B1g (4) + 38 10 2.4290331342 66.0973519063 g Ag (1) + 39 73 2.4412447495 66.4296468519 g B2g (7) + 40 65 2.4412447495 66.4296468519 g B3g (6) + 41 46 2.4585318248 66.9000520863 g B1g (4) + 42 11 2.4585318248 66.9000520863 g Ag (1) + 43 12 2.5010269619 68.0564035553 Ag Ag (1) + 44 57 2.6958749240 73.3584861543 Au B1u (5) + 45 27 2.7020533379 73.5266093446 u B2u (2) + 46 38 2.7020533379 73.5266093446 u B3u (3) + 47 58 2.7207663558 74.0358164504 u B1u (5) + 48 79 2.7207663558 74.0358164504 u Au (8) + 49 39 2.7527830824 74.9070358723 u B3u (3) + 50 28 2.7527830824 74.9070358723 u B2u (2) + 51 13 2.7797676018 75.6413219759 Ag Ag (1) + 52 74 2.7977709036 76.1312167234 g B2g (7) + 53 66 2.7977709036 76.1312167234 g B3g (6) + 54 47 2.8527307242 77.6267494738 g B1g (4) + 55 14 2.8527307242 77.6267494738 g Ag (1) + 56 59 7.6545308418 208.2903734825 Au B1u (5) + 57 15 7.6712754659 208.7460178685 Ag Ag (1) + 58 67 7.6765294062 208.8889848534 g B3g (6) + 59 75 7.6765294062 208.8889848534 g B2g (7) + 60 16 7.6923347787 209.3190709042 g Ag (1) + 61 48 7.6923347787 209.3190709042 g B1g (4) + 62 68 7.7188266447 210.0399512259 g B3g (6) + 63 76 7.7188266447 210.0399512259 g B2g (7) + 64 29 7.7259463040 210.2336870071 u B2u (2) + 65 40 7.7259463040 210.2336870071 u B3u (3) + 66 49 7.7562450858 211.0581587752 g B1g (4) + 67 17 7.7562450858 211.0581587752 g Ag (1) + 68 60 8.5577987804 232.8695436736 Au B1u (5) + 69 41 8.5680142185 233.1475198769 u B3u (3) + 70 30 8.5680142185 233.1475198769 u B2u (2) + 71 61 8.5988754604 233.9872969631 u B1u (5) + 72 80 8.5988754604 233.9872969631 u Au (8) + 73 31 8.6515698345 235.4211837778 u B2u (2) + 74 42 8.6515698345 235.4211837778 u B3u (3) + 75 18 8.9706150570 244.1028456510 Ag Ag (1) + 76 77 8.9919804345 244.6842271277 g B2g (7) + 77 69 8.9919804345 244.6842271277 g B3g (6) + 78 50 9.0573084845 246.4618937429 g B1g (4) + 79 19 9.0573084845 246.4618937429 g Ag (1) + 80 20 28.9820450958 788.6415408176 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.87/ 0.95 seconds. +--executable xvscf finished with status 0 in 0.98 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19306 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82315 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132000 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286272 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6129309 1 41 8.5463947 3 + 2 -1.1099565 2 42 0.0840333 4 + 3 -1.1099565 3 43 0.7221277 4 + 4 -0.1294518 1 44 2.4156895 4 + 5 0.0806243 1 45 2.4374546 4 + 6 0.0840333 1 46 2.6958762 4 + 7 0.3314055 1 47 7.6529010 4 + 8 0.7221277 1 48 7.6936293 4 + 9 0.7340972 1 49 8.9249587 4 + 10 2.4084753 1 50 -0.4672929 5 + 11 2.4156895 1 51 -0.0771368 5 + 12 2.4224996 1 52 0.2844360 5 + 13 2.4374546 1 53 0.6808174 5 + 14 2.6958762 1 54 0.6866495 5 + 15 2.7114595 1 55 1.7461847 5 + 16 7.6393790 1 56 2.6641732 5 + 17 7.6529010 1 57 2.6749239 5 + 18 7.6936293 1 58 7.6245792 5 + 19 8.9104482 1 59 8.5056439 5 + 20 8.9249587 1 60 8.5236117 5 + 21 28.9383863 1 61 0.0813963 6 + 22 -0.0847246 2 62 0.7308582 6 + 23 0.2510121 2 63 2.4102782 6 + 24 0.6822563 2 64 2.4247414 6 + 25 0.6941252 2 65 2.7070441 6 + 26 1.7019700 2 66 7.6427567 6 + 27 2.6668398 2 67 7.6698431 6 + 28 2.6885930 2 68 8.9139937 6 + 29 7.6156869 2 69 0.0813963 7 + 30 8.5101140 2 70 0.7308582 7 + 31 8.5463947 2 71 2.4102782 7 + 32 -0.0847246 3 72 2.4247414 7 + 33 0.2510121 3 73 2.7070441 7 + 34 0.6822563 3 74 7.6427567 7 + 35 0.6941252 3 75 7.6698431 7 + 36 1.7019700 3 76 8.9139937 7 + 37 2.6668398 3 77 0.6866495 8 + 38 2.6885930 3 78 2.6749239 8 + 39 7.6156869 3 79 8.5236117 8 + 40 8.5101140 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3121166 1 41 8.6515698 3 + 2 -0.1199916 1 42 0.0970804 4 + 3 0.0860354 1 43 0.8087549 4 + 4 0.0970804 1 44 2.4290331 4 + 5 0.3651635 1 45 2.4585318 4 + 6 0.7702046 1 46 2.8527307 4 + 7 0.8087549 1 47 7.6923348 4 + 8 2.4193402 1 48 7.7562451 4 + 9 2.4290331 1 49 9.0573085 4 + 10 2.4585318 1 50 -0.3983266 5 + 11 2.5010270 1 51 -0.0723707 5 + 12 2.7797676 1 52 0.3013387 5 + 13 2.8527307 1 53 0.6864338 5 + 14 7.6712755 1 54 0.6947652 5 + 15 7.6923348 1 55 1.7785212 5 + 16 7.7562451 1 56 2.6958749 5 + 17 8.9706151 1 57 2.7207664 5 + 18 9.0573085 1 58 7.6545308 5 + 19 28.9820451 1 59 8.5577988 5 + 20 -0.3316754 2 60 8.5988755 5 + 21 -0.0626071 2 61 0.0888252 6 + 22 0.3320355 2 62 0.7799778 6 + 23 0.6885031 2 63 2.4217575 6 + 24 0.7054507 2 64 2.4412447 6 + 25 1.8403341 2 65 2.7977709 6 + 26 2.7020533 2 66 7.6765294 6 + 27 2.7527831 2 67 7.7188266 6 + 28 7.7259463 2 68 8.9919804 6 + 29 8.5680142 2 69 0.0888252 7 + 30 8.6515698 2 70 0.7799778 7 + 31 -0.3316754 3 71 2.4217575 7 + 32 -0.0626071 3 72 2.4412447 7 + 33 0.3320355 3 73 2.7977709 7 + 34 0.6885031 3 74 7.6765294 7 + 35 0.7054507 3 75 7.7188266 7 + 36 1.8403341 3 76 8.9919804 7 + 37 2.7020533 3 77 0.6947652 8 + 38 2.7527831 3 78 2.7207664 8 + 39 7.7259463 3 79 8.5988755 8 + 40 8.5680142 3 +------------------------------------------------------------------------ + -1.61293086773743 -1.10995653162148 -1.10995653162149 + -0.129451784129629 8.062433020286751E-002 8.403331146740631E-002 + 0.331405504525750 0.722127689762830 0.734097235912834 + 2.40847529841853 2.41568945880638 2.42249957485057 + 2.43745463580212 2.69587618680407 2.71145948139213 + 7.63937898422857 7.65290099855332 7.69362925236840 + 8.91044820453053 8.92495869414349 28.9383862840860 + -8.472458219564925E-002 0.251012073625696 0.682256288251221 + 0.694125225532662 1.70197000344293 2.66683983188588 + 2.68859302584720 7.61568688353575 8.51011400998125 + 8.54639471644282 -8.472458219564802E-002 0.251012073625697 + 0.682256288251220 0.694125225532658 1.70197000344294 + 2.66683983188591 2.68859302584719 7.61568688353574 + 8.51011400998125 8.54639471644283 8.403331146740511E-002 + 0.722127689762825 2.41568945880639 2.43745463580212 + 2.69587618680407 7.65290099855331 7.69362925236833 + 8.92495869414349 -0.467292915712774 -7.713679040347673E-002 + 0.284435957473192 0.680817435242812 0.686649487687308 + 1.74618465187803 2.66417319438200 2.67492391876883 + 7.62457919494911 8.50564391315559 8.52361167575210 + 8.139632688553777E-002 0.730858235542790 2.41027822013098 + 2.42474137664013 2.70704414513312 7.64275671992311 + 7.66984313950281 8.91399369722752 8.139632688553466E-002 + 0.730858235542786 2.41027822013098 2.42474137664013 + 2.70704414513312 7.64275671992313 7.66984313950281 + 8.91399369722751 0.686649487687305 2.67492391876883 + 8.52361167575211 + -1.31211655725606 -0.119991578602944 8.603536308627778E-002 + 9.708043395664075E-002 0.365163546019076 0.770204550756901 + 0.808754897511282 2.41934022803832 2.42903313421213 + 2.45853182481975 2.50102696194722 2.77976760181427 + 2.85273072422296 7.67127546586061 7.69233477869361 + 7.75624508584145 8.97061505704298 9.05730848446744 + 28.9820450957890 -0.331675359758308 -6.260712940610737E-002 + 0.332035537066813 0.688503062993376 0.705450654367639 + 1.84033407565875 2.70205333789187 2.75278308240247 + 7.72594630404372 8.56801421852333 8.65156983447706 + -0.331675359758308 -6.260712940610649E-002 0.332035537066816 + 0.688503062993374 0.705450654367635 1.84033407565877 + 2.70205333789189 2.75278308240245 7.72594630404372 + 8.56801421852332 8.65156983447706 9.708043395663501E-002 + 0.808754897511267 2.42903313421213 2.45853182481975 + 2.85273072422295 7.69233477869361 7.75624508584138 + 9.05730848446743 -0.398326600314479 -7.237069753254005E-002 + 0.301338741225680 0.686433788821063 0.694765221511032 + 1.77852119797613 2.69587492395896 2.72076635583388 + 7.65453084176865 8.55779878040453 8.59887546044702 + 8.882522969922901E-002 0.779977840226541 2.42175750701988 + 2.44124474950187 2.79777090360496 7.67652940619547 + 7.71882664465860 8.99198043447186 8.882522969922424E-002 + 0.779977840226540 2.42175750701988 2.44124474950186 + 2.79777090360496 7.67652940619548 7.71882664465862 + 8.99198043447185 0.694765221511030 2.72076635583389 + 8.59887546044702 + @CHECKOUT-I, Total execution time (CPU/WALL): 4.68/ 84.06 seconds. +--executable xvtran finished with status 0 in 84.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 543916 + PPPH 85214 + PPHH 3553 + PHPH 2468 + PHHH 214 + HHHH 9 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 602919 + PPPH 31470 + PPHH 483 + PHPH 483 + PHHH 18 + HHHH 1 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1142241 + PPPH1H 89862 + PPPH2H 29886 + PPHH 2406 + PHPH1P 461 + PHPH2P 2607 + PHHH1P 38 + PHHH2P 84 + HHHH 3 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.887378310560 a.u. + E2(AA) = -0.014215017181 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.065530553911 a.u. + E2(SINGLE) = -0.004086570262 a.u. + E2(TOT) = -0.079745571092 a.u. + Total MP2 energy = -53.971210451913 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 43 8]-0.01392 [ 2 1 62 50]-0.01181 [ 3 1 70 50]-0.01181 +[ 3 2 36 26]-0.01161 [ 3 2 33 23]-0.01151 [ 3 2 46 14]-0.01058 +[ 3 2 33 26]-0.00996 [ 3 2 36 23]-0.00996 [ 3 2 43 14] 0.00963 +[ 3 2 46 8] 0.00963 [ 2 1 65 50] 0.00875 [ 3 1 73 50] 0.00875 +[ 3 1 33 7] 0.00722 [ 2 1 23 7] 0.00722 [ 3 1 36 12]-0.00704 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1085 symmetry allowed elements): 0.0525466426. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.06315 [ 2 1 62 50]-0.02246 [ 3 1 70 50]-0.02246 +[ 2 1 43 31]-0.02180 [ 3 1 8 31] 0.02180 [ 3 1 43 20]-0.02180 +[ 2 1 8 20]-0.02180 [ 1 1 50 52]-0.01776 [ 3 1 73 50] 0.01704 +[ 2 1 65 50] 0.01704 [ 2 1 46 31] 0.01617 [ 2 1 14 20] 0.01617 +[ 3 1 14 31]-0.01617 [ 3 1 46 20] 0.01617 [ 1 1 52 50]-0.01500 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2406 symmetry allowed elements): 0.1298716157. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 1.41/ 30.68 seconds. +--executable xintprc finished with status 0 in 30.72 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.083889884742 a.u. + transposing abij + The total correlation energy is -0.097787455811 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27533378E-01. + Largest element of DIIS residual : -0.27533378E-01. + transposing abij + The total correlation energy is -0.102095446646 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14452632E-01. + Largest element of DIIS residual : -0.58090172E-02. + transposing abij + The total correlation energy is -0.104920357787 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.32411382E-02. + Largest element of DIIS residual : -0.45240692E-03. + transposing abij + The total correlation energy is -0.105388547542 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.40090947E-03. + Largest element of DIIS residual : 0.10481075E-03. + transposing abij + The total correlation energy is -0.105446085243 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.22649149E-04. + Largest element of DIIS residual : 0.12541118E-04. + transposing abij + The total correlation energy is -0.105445341988 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.13834083E-04. + Largest element of DIIS residual : -0.35656338E-05. + transposing abij + The total correlation energy is -0.105449243006 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17904480E-05. + Largest element of DIIS residual : -0.15916984E-05. + transposing abij + The total correlation energy is -0.105449727254 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.11996835E-05. + Largest element of DIIS residual : -0.78656024E-06. + transposing abij + The total correlation energy is -0.105450085605 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.60698229E-06. + Largest element of DIIS residual : -0.22264066E-06. + transposing abij + The total correlation energy is -0.105450053261 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.37166822E-06. + Largest element of DIIS residual : -0.17817937E-06. + transposing abij + The total correlation energy is -0.105450119041 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.90075957E-07. + Largest element of DIIS residual : -0.34032390E-07. + transposing abij + The total correlation energy is -0.105450128161 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.51206411E-07. + Largest element of DIIS residual : -0.13018290E-07. + transposing abij + The total correlation energy is -0.105450136123 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.10200228E-07. + Largest element of DIIS residual : 0.33881310E-08. + transposing abij + The total correlation energy is -0.105450135565 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.22119727E-07. + Largest element of DIIS residual : 0.39112231E-08. + transposing abij + The total correlation energy is -0.105450137158 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.24802221E-07. + Largest element of DIIS residual : -0.36925322E-08. + transposing abij + The total correlation energy is -0.105450135581 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.76476421E-07. + Largest element of DIIS residual : 0.12465263E-08. + transposing abij + The total correlation energy is -0.105450137818 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.34523789E-07. + Largest element of DIIS residual : 0.66972865E-09. + transposing abij + The total correlation energy is -0.105450138575 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.19526991E-07. + Largest element of DIIS residual : 0.49537379E-09. + transposing abij + The total correlation energy is -0.105450139396 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.29035026E-09. + Largest element of DIIS residual : 0.17189407E-09. + transposing abij + The total correlation energy is -0.105450139350 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.19434773E-08. + Largest element of DIIS residual : 0.20368326E-09. + transposing abij + The total correlation energy is -0.105450139401 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.14866276E-08. + Largest element of DIIS residual : 0.87563202E-10. + transposing abij + The total correlation energy is -0.105450139379 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.27649434E-08. + Largest element of DIIS residual : 0.93978798E-10. + transposing abij + The total correlation energy is -0.105450139398 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.22111458E-08. + Largest element of DIIS residual : 0.76143738E-10. + transposing abij + The total correlation energy is -0.105450139467 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.67064360E-09. + Largest element of DIIS residual : -0.86021208E-11. + transposing abij + The total correlation energy is -0.105450139440 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.35931915E-09. + Largest element of DIIS residual : 0.24589241E-11. + transposing abij + The total correlation energy is -0.105450139448 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.21140187E-10. + Largest element of DIIS residual : 0.74509016E-12. + Amplitude equations converged in 26iterations. + The total correlation energy is -0.105450139449 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01840 [ 1 4 ] 0.01433 [ 1 9 ] 0.01183 +[ 1 15 ]-0.00934 [ 1 12 ] 0.00795 [ 1 5 ]-0.00523 +[ 1 19 ] 0.00199 [ 3 36 ] 0.00129 [ 2 26 ] 0.00129 +[ 3 33 ] 0.00042 [ 2 23 ] 0.00042 [ 2 22 ]-0.00039 +[ 3 32 ]-0.00039 [ 1 10 ] 0.00037 [ 1 21 ] 0.00014 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 38 symmetry allowed elements): 0.0294907651. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 43 8]-0.01498 [ 3 2 33 23]-0.01473 [ 3 2 36 26]-0.01401 +[ 3 2 33 26]-0.01262 [ 3 2 36 23]-0.01262 [ 2 1 62 50]-0.01244 +[ 3 1 70 50]-0.01244 [ 3 2 46 14]-0.01123 [ 3 2 43 14] 0.01032 +[ 3 2 46 8] 0.01032 [ 3 1 33 7] 0.00900 [ 2 1 23 7] 0.00900 +[ 3 1 36 12]-0.00831 [ 2 1 26 12]-0.00831 [ 3 1 73 50] 0.00828 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1085 symmetry allowed elements): 0.0596623819. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ]-0.02582 [ 1 12 ] 0.01795 [ 1 3 ] 0.01298 +[ 1 5 ] 0.01248 [ 1 2 ]-0.01114 [ 1 17 ]-0.00340 +[ 1 11 ]-0.00246 [ 1 8 ]-0.00033 [ 1 14 ] 0.00026 +[ 1 19 ]-0.00024 [ 1 4 ]-0.00000 [ 1 16 ] 0.00000 +[ 1 13 ]-0.00000 [ 1 10 ] 0.00000 [ 1 7 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 18 symmetry allowed elements): 0.0381449720. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.12221 [ 1 1 50 52]-0.03234 [ 2 1 62 50]-0.03098 +[ 3 1 70 50]-0.03098 [ 2 1 43 31]-0.02965 [ 2 1 8 20]-0.02965 +[ 3 1 43 20]-0.02965 [ 3 1 8 31] 0.02965 [ 1 1 52 50]-0.02833 +[ 1 1 50 51]-0.02599 [ 1 1 51 50]-0.02121 [ 3 1 73 50] 0.02100 +[ 2 1 65 50] 0.02100 [ 3 1 14 31]-0.01962 [ 2 1 46 31] 0.01962 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2406 symmetry allowed elements): 0.1952018582. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.083889884742 -53.971268195302 DIIS + 1 -0.097787455811 -53.985165766371 DIIS + 2 -0.102095446646 -53.989473757206 DIIS + 3 -0.104920357787 -53.992298668347 DIIS + 4 -0.105388547542 -53.992766858102 DIIS + 5 -0.105446085243 -53.992824395803 DIIS + 6 -0.105445341988 -53.992823652548 DIIS + 7 -0.105449243006 -53.992827553567 DIIS + 8 -0.105449727254 -53.992828037814 DIIS + 9 -0.105450085605 -53.992828396165 DIIS + 10 -0.105450053261 -53.992828363821 DIIS + 11 -0.105450119041 -53.992828429601 DIIS + 12 -0.105450128161 -53.992828438721 DIIS + 13 -0.105450136123 -53.992828446683 DIIS + 14 -0.105450135565 -53.992828446125 DIIS + 15 -0.105450137158 -53.992828447718 DIIS + 16 -0.105450135581 -53.992828446141 DIIS + 17 -0.105450137818 -53.992828448378 DIIS + 18 -0.105450138575 -53.992828449135 DIIS + 19 -0.105450139396 -53.992828449956 DIIS + 20 -0.105450139350 -53.992828449910 DIIS + 21 -0.105450139401 -53.992828449961 DIIS + 22 -0.105450139379 -53.992828449939 DIIS + 23 -0.105450139398 -53.992828449958 DIIS + 24 -0.105450139467 -53.992828450027 DIIS + 25 -0.105450139440 -53.992828450000 DIIS + 26 -0.105450139449 -53.992828450009 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.88737831056003 a.u. + The correlation energy is -0.10545013944861 a.u. + The total energy is -53.99282845000864 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 172.93/ 36.59 seconds. +--executable xvcc finished with status 0 in 36.63 seconds (walltime). + The final electronic energy is -53.992828450008645 a.u. + This computation required 153.80 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt b/N+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..c007dee --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1160 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra284 + Sat 16 Mar 2024 03:46:29 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 1.08 seconds. +--executable xjoda finished with status 0 in 1.13 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 5 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 45840.0000000000 9.200000000000000E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 6868.00000000000 7.170000000000000E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1563.00000000000 3.749000000000000E-003 -8.240000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 442.400000000000 1.553200000000000E-002 -3.478000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 144.300000000000 5.314600000000000E-002 -1.196600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.1800000000000 0.146787000000000 -3.538800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3400000000000 0.304663000000000 -8.007700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.38100000000000 0.397684000000000 -0.146722000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.52900000000000 0.217641000000000 -0.116360000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.05400000000000 1.696300000000000E-002 0.279919000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.411800000000000 -2.745000000000000E-003 0.585481000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.155200000000000 9.530000000000000E-004 0.284028000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.464000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 49.3300000000000 5.533000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3700000000000 3.796200000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.43500000000000 0.149028000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.18200000000000 0.348922000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.417300000000000 0.458972000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.142800000000000 0.244923000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.402000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 2.83700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.968000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.335000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.111000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.02700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.685000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.245000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42700000000000 1.00000000000000 0.000000000000000E+000 + 0.559000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.03 SECONDS. + @TWOEL-I, 19306 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132000 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82315 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286272 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 519893. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1.00/ 1.01 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.05/ 1.11 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.19 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -50.871960432108857 0.1033797252D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.858836777177025 0.1012246446D+02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.854695264970836 0.1288697507D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.886573721309304 0.2600368615D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.887346438078936 0.5252392982D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.887376576117255 0.6586023282D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.887378120024366 0.1771210097D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.887378309477505 0.4214381826D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.887378310555455 0.3021746720D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.887378310559853 0.2305780838D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.887378310560031 0.2308830043D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.887378310559988 0.8585702371D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.887378310560038 0.7867555479D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 1.99999999999999 + E(ROHF)= -53.887378310560031 0.3969212285D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3210300846 -444.1178071155 Ag Ag (1) + 2 2 -1.6129308677 -43.8900802397 Ag Ag (1) + 3 32 -1.1099565316 -30.2034527393 u B3u (3) + 4 21 -1.1099565316 -30.2034527393 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 51 -0.4672929157 -12.7156866896 Au B1u (5) + 6 3 -0.1294517841 -3.5225621298 Ag Ag (1) + 7 22 -0.0847245822 -2.3054730895 u B2u (2) + 8 33 -0.0847245822 -2.3054730895 u B3u (3) + 9 52 -0.0771367904 -2.0989987779 Au B1u (5) + 10 4 0.0806243302 2.1938995605 Ag Ag (1) + 11 70 0.0813963269 2.2149066582 g B2g (7) + 12 62 0.0813963269 2.2149066582 g B3g (6) + 13 43 0.0840333115 2.2866626567 g B1g (4) + 14 5 0.0840333115 2.2866626567 g Ag (1) + 15 23 0.2510120736 6.8303857735 u B2u (2) + 16 34 0.2510120736 6.8303857735 u B3u (3) + 17 53 0.2844359575 7.7398958915 Au B1u (5) + 18 6 0.3314055045 9.0180022445 Ag Ag (1) + 19 54 0.6808174352 18.5259842558 Au B1u (5) + 20 35 0.6822562883 18.5651374367 u B3u (3) + 21 24 0.6822562883 18.5651374367 u B2u (2) + 22 78 0.6866494877 18.6846824709 u Au (8) + 23 55 0.6866494877 18.6846824709 u B1u (5) + 24 36 0.6941252255 18.8881076396 u B3u (3) + 25 25 0.6941252255 18.8881076396 u B2u (2) + 26 44 0.7221276898 19.6500934299 g B1g (4) + 27 7 0.7221276898 19.6500934299 g Ag (1) + 28 71 0.7308582355 19.8876636584 g B2g (7) + 29 63 0.7308582355 19.8876636584 g B3g (6) + 30 8 0.7340972359 19.9758013393 Ag Ag (1) + 31 26 1.7019700034 46.3129582990 u B2u (2) + 32 37 1.7019700034 46.3129582990 u B3u (3) + 33 56 1.7461846519 47.5161000494 Au B1u (5) + 34 9 2.4084752984 65.5379447547 Ag Ag (1) + 35 64 2.4102782201 65.5870047487 g B3g (6) + 36 72 2.4102782201 65.5870047487 g B2g (7) + 37 10 2.4156894588 65.7342520389 g Ag (1) + 38 45 2.4156894588 65.7342520389 g B1g (4) + 39 11 2.4224995749 65.9195647176 Ag Ag (1) + 40 73 2.4247413766 65.9805672456 g B2g (7) + 41 65 2.4247413766 65.9805672456 g B3g (6) + 42 46 2.4374546358 66.3265126149 g Ag (4) + 43 12 2.4374546358 66.3265126149 g B1g (1) + 44 57 2.6641731944 72.4958382363 Au B1u (5) + 45 27 2.6668398319 72.5684011318 u B2u (2) + 46 38 2.6668398319 72.5684011318 u B3u (3) + 47 58 2.6749239188 72.7883803194 u B1u (5) + 48 79 2.6749239188 72.7883803194 u Au (8) + 49 39 2.6885930258 73.1603356329 u B3u (3) + 50 28 2.6885930258 73.1603356329 u B2u (2) + 51 13 2.6958761868 73.3585205181 g Ag (1) + 52 47 2.6958761868 73.3585205181 g B1g (4) + 53 74 2.7070441451 73.6624161139 g B2g (7) + 54 66 2.7070441451 73.6624161139 g B3g (6) + 55 14 2.7114594814 73.7825635217 Ag Ag (1) + 56 40 7.6156868835 207.2333756422 u B3u (3) + 57 29 7.6156868835 207.2333756422 u B2u (2) + 58 59 7.6245791949 207.4753477374 Au B1u (5) + 59 15 7.6393789842 207.8780704777 Ag Ag (1) + 60 67 7.6427567199 207.9699833388 g B3g (6) + 61 75 7.6427567199 207.9699833388 g B2g (7) + 62 48 7.6529009986 208.2460231939 g B1g (4) + 63 16 7.6529009986 208.2460231939 g Ag (1) + 64 68 7.6698431395 208.7070422869 g B3g (6) + 65 76 7.6698431395 208.7070422869 g B2g (7) + 66 49 7.6936292524 209.3542953236 g B1g (4) + 67 17 7.6936292524 209.3542953237 g Ag (1) + 68 60 8.5056439132 231.4503375848 Au B1u (5) + 69 41 8.5101140100 231.5719751033 u B3u (3) + 70 30 8.5101140100 231.5719751033 u B2u (2) + 71 61 8.5236116758 231.9392652616 u B1u (5) + 72 80 8.5236116758 231.9392652616 u Au (8) + 73 31 8.5463947164 232.5592233169 u B2u (2) + 74 42 8.5463947164 232.5592233169 u B3u (3) + 75 18 8.9104482045 242.4656223593 Ag Ag (1) + 76 77 8.9139936972 242.5621001204 g B2g (7) + 77 69 8.9139936972 242.5621001204 g B3g (6) + 78 50 8.9249586941 242.8604728555 g B1g (4) + 79 19 8.9249586941 242.8604728555 g Ag (1) + 80 20 28.9383862841 787.4535241536 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2488573773 -442.1538879065 Ag Ag (1) + 2 2 -1.3121165573 -35.7045067050 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 51 -0.3983266003 -10.8390178396 Au B1u (5) + 4 32 -0.3316753598 -9.0253453787 u B3u (3) + 5 21 -0.3316753598 -9.0253453787 u B2u (2) + 6 3 -0.1199915786 -3.2651368501 Ag Ag (1) + 7 52 -0.0723706975 -1.9693067975 Au B1u (5) + 8 22 -0.0626071294 -1.7036266018 u B2u (2) + 9 33 -0.0626071294 -1.7036266018 u B3u (3) + 10 4 0.0860353631 2.3411412509 Ag Ag (1) + 11 70 0.0888252297 2.4170573809 g B2g (7) + 12 62 0.0888252297 2.4170573809 g B3g (6) + 13 43 0.0970804340 2.6416929090 g B1g (4) + 14 5 0.0970804340 2.6416929090 g Ag (1) + 15 53 0.3013387412 8.1998440208 Au B1u (5) + 16 23 0.3320355371 9.0351463015 u B2u (2) + 17 34 0.3320355371 9.0351463016 u B3u (3) + 18 6 0.3651635460 9.9366052544 Ag Ag (1) + 19 54 0.6864337888 18.6788130063 Au B1u (5) + 20 35 0.6885030630 18.7351208192 u B3u (3) + 21 24 0.6885030630 18.7351208192 u B2u (2) + 22 78 0.6947652215 18.9055228155 u Au (8) + 23 55 0.6947652215 18.9055228155 u B1u (5) + 24 36 0.7054506544 19.1962882258 u B3u (3) + 25 25 0.7054506544 19.1962882258 u B2u (2) + 26 7 0.7702045508 20.9583313271 Ag Ag (1) + 27 71 0.7799778402 21.2242760539 g B2g (7) + 28 63 0.7799778402 21.2242760539 g B3g (6) + 29 44 0.8087548975 22.0073395928 g B1g (4) + 30 8 0.8087548975 22.0073395928 g Ag (1) + 31 56 1.7785211980 48.3960222032 Au B1u (5) + 32 26 1.8403340757 50.0780361168 u B2u (2) + 33 37 1.8403340757 50.0780361168 u B3u (3) + 34 9 2.4193402280 65.8335945202 Ag Ag (1) + 35 72 2.4217575070 65.8993720253 g B2g (7) + 36 64 2.4217575070 65.8993720253 g B3g (6) + 37 45 2.4290331342 66.0973519063 g B1g (4) + 38 10 2.4290331342 66.0973519063 g Ag (1) + 39 73 2.4412447495 66.4296468519 g B2g (7) + 40 65 2.4412447495 66.4296468519 g B3g (6) + 41 46 2.4585318248 66.9000520863 g B1g (4) + 42 11 2.4585318248 66.9000520863 g Ag (1) + 43 12 2.5010269619 68.0564035553 Ag Ag (1) + 44 57 2.6958749240 73.3584861543 Au B1u (5) + 45 27 2.7020533379 73.5266093446 u B2u (2) + 46 38 2.7020533379 73.5266093446 u B3u (3) + 47 58 2.7207663558 74.0358164504 u B1u (5) + 48 79 2.7207663558 74.0358164504 u Au (8) + 49 39 2.7527830824 74.9070358723 u B3u (3) + 50 28 2.7527830824 74.9070358723 u B2u (2) + 51 13 2.7797676018 75.6413219759 Ag Ag (1) + 52 74 2.7977709036 76.1312167234 g B2g (7) + 53 66 2.7977709036 76.1312167234 g B3g (6) + 54 47 2.8527307242 77.6267494738 g B1g (4) + 55 14 2.8527307242 77.6267494738 g Ag (1) + 56 59 7.6545308418 208.2903734825 Au B1u (5) + 57 15 7.6712754659 208.7460178685 Ag Ag (1) + 58 67 7.6765294062 208.8889848534 g B3g (6) + 59 75 7.6765294062 208.8889848534 g B2g (7) + 60 16 7.6923347787 209.3190709042 g Ag (1) + 61 48 7.6923347787 209.3190709042 g B1g (4) + 62 68 7.7188266447 210.0399512259 g B3g (6) + 63 76 7.7188266447 210.0399512259 g B2g (7) + 64 29 7.7259463040 210.2336870071 u B2u (2) + 65 40 7.7259463040 210.2336870071 u B3u (3) + 66 49 7.7562450858 211.0581587752 g B1g (4) + 67 17 7.7562450858 211.0581587752 g Ag (1) + 68 60 8.5577987804 232.8695436736 Au B1u (5) + 69 41 8.5680142185 233.1475198769 u B3u (3) + 70 30 8.5680142185 233.1475198769 u B2u (2) + 71 61 8.5988754604 233.9872969631 u B1u (5) + 72 80 8.5988754604 233.9872969631 u Au (8) + 73 31 8.6515698345 235.4211837778 u B2u (2) + 74 42 8.6515698345 235.4211837778 u B3u (3) + 75 18 8.9706150570 244.1028456510 Ag Ag (1) + 76 77 8.9919804345 244.6842271277 g B2g (7) + 77 69 8.9919804345 244.6842271277 g B3g (6) + 78 50 9.0573084845 246.4618937429 g B1g (4) + 79 19 9.0573084845 246.4618937429 g Ag (1) + 80 20 28.9820450958 788.6415408176 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.91/ 1.24 seconds. +--executable xvscf finished with status 0 in 1.29 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19306 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82315 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132000 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286272 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6129309 1 41 8.5463947 3 + 2 -1.1099565 2 42 0.0840333 4 + 3 -1.1099565 3 43 0.7221277 4 + 4 -0.1294518 1 44 2.4156895 4 + 5 0.0806243 1 45 2.4374546 4 + 6 0.0840333 1 46 2.6958762 4 + 7 0.3314055 1 47 7.6529010 4 + 8 0.7221277 1 48 7.6936293 4 + 9 0.7340972 1 49 8.9249587 4 + 10 2.4084753 1 50 -0.4672929 5 + 11 2.4156895 1 51 -0.0771368 5 + 12 2.4224996 1 52 0.2844360 5 + 13 2.4374546 1 53 0.6808174 5 + 14 2.6958762 1 54 0.6866495 5 + 15 2.7114595 1 55 1.7461847 5 + 16 7.6393790 1 56 2.6641732 5 + 17 7.6529010 1 57 2.6749239 5 + 18 7.6936293 1 58 7.6245792 5 + 19 8.9104482 1 59 8.5056439 5 + 20 8.9249587 1 60 8.5236117 5 + 21 28.9383863 1 61 0.0813963 6 + 22 -0.0847246 2 62 0.7308582 6 + 23 0.2510121 2 63 2.4102782 6 + 24 0.6822563 2 64 2.4247414 6 + 25 0.6941252 2 65 2.7070441 6 + 26 1.7019700 2 66 7.6427567 6 + 27 2.6668398 2 67 7.6698431 6 + 28 2.6885930 2 68 8.9139937 6 + 29 7.6156869 2 69 0.0813963 7 + 30 8.5101140 2 70 0.7308582 7 + 31 8.5463947 2 71 2.4102782 7 + 32 -0.0847246 3 72 2.4247414 7 + 33 0.2510121 3 73 2.7070441 7 + 34 0.6822563 3 74 7.6427567 7 + 35 0.6941252 3 75 7.6698431 7 + 36 1.7019700 3 76 8.9139937 7 + 37 2.6668398 3 77 0.6866495 8 + 38 2.6885930 3 78 2.6749239 8 + 39 7.6156869 3 79 8.5236117 8 + 40 8.5101140 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3121166 1 41 8.6515698 3 + 2 -0.1199916 1 42 0.0970804 4 + 3 0.0860354 1 43 0.8087549 4 + 4 0.0970804 1 44 2.4290331 4 + 5 0.3651635 1 45 2.4585318 4 + 6 0.7702046 1 46 2.8527307 4 + 7 0.8087549 1 47 7.6923348 4 + 8 2.4193402 1 48 7.7562451 4 + 9 2.4290331 1 49 9.0573085 4 + 10 2.4585318 1 50 -0.3983266 5 + 11 2.5010270 1 51 -0.0723707 5 + 12 2.7797676 1 52 0.3013387 5 + 13 2.8527307 1 53 0.6864338 5 + 14 7.6712755 1 54 0.6947652 5 + 15 7.6923348 1 55 1.7785212 5 + 16 7.7562451 1 56 2.6958749 5 + 17 8.9706151 1 57 2.7207664 5 + 18 9.0573085 1 58 7.6545308 5 + 19 28.9820451 1 59 8.5577988 5 + 20 -0.3316754 2 60 8.5988755 5 + 21 -0.0626071 2 61 0.0888252 6 + 22 0.3320355 2 62 0.7799778 6 + 23 0.6885031 2 63 2.4217575 6 + 24 0.7054507 2 64 2.4412447 6 + 25 1.8403341 2 65 2.7977709 6 + 26 2.7020533 2 66 7.6765294 6 + 27 2.7527831 2 67 7.7188266 6 + 28 7.7259463 2 68 8.9919804 6 + 29 8.5680142 2 69 0.0888252 7 + 30 8.6515698 2 70 0.7799778 7 + 31 -0.3316754 3 71 2.4217575 7 + 32 -0.0626071 3 72 2.4412447 7 + 33 0.3320355 3 73 2.7977709 7 + 34 0.6885031 3 74 7.6765294 7 + 35 0.7054507 3 75 7.7188266 7 + 36 1.8403341 3 76 8.9919804 7 + 37 2.7020533 3 77 0.6947652 8 + 38 2.7527831 3 78 2.7207664 8 + 39 7.7259463 3 79 8.5988755 8 + 40 8.5680142 3 +------------------------------------------------------------------------ + -1.61293086773743 -1.10995653162148 -1.10995653162149 + -0.129451784129629 8.062433020286751E-002 8.403331146740631E-002 + 0.331405504525750 0.722127689762830 0.734097235912834 + 2.40847529841853 2.41568945880638 2.42249957485057 + 2.43745463580212 2.69587618680407 2.71145948139213 + 7.63937898422857 7.65290099855332 7.69362925236840 + 8.91044820453053 8.92495869414349 28.9383862840860 + -8.472458219564925E-002 0.251012073625696 0.682256288251221 + 0.694125225532662 1.70197000344293 2.66683983188588 + 2.68859302584720 7.61568688353575 8.51011400998125 + 8.54639471644282 -8.472458219564802E-002 0.251012073625697 + 0.682256288251220 0.694125225532658 1.70197000344294 + 2.66683983188591 2.68859302584719 7.61568688353574 + 8.51011400998125 8.54639471644283 8.403331146740511E-002 + 0.722127689762825 2.41568945880639 2.43745463580212 + 2.69587618680407 7.65290099855331 7.69362925236833 + 8.92495869414349 -0.467292915712774 -7.713679040347673E-002 + 0.284435957473192 0.680817435242812 0.686649487687308 + 1.74618465187803 2.66417319438200 2.67492391876883 + 7.62457919494911 8.50564391315559 8.52361167575210 + 8.139632688553777E-002 0.730858235542790 2.41027822013098 + 2.42474137664013 2.70704414513312 7.64275671992311 + 7.66984313950281 8.91399369722752 8.139632688553466E-002 + 0.730858235542786 2.41027822013098 2.42474137664013 + 2.70704414513312 7.64275671992313 7.66984313950281 + 8.91399369722751 0.686649487687305 2.67492391876883 + 8.52361167575211 + -1.31211655725606 -0.119991578602944 8.603536308627778E-002 + 9.708043395664075E-002 0.365163546019076 0.770204550756901 + 0.808754897511282 2.41934022803832 2.42903313421213 + 2.45853182481975 2.50102696194722 2.77976760181427 + 2.85273072422296 7.67127546586061 7.69233477869361 + 7.75624508584145 8.97061505704298 9.05730848446744 + 28.9820450957890 -0.331675359758308 -6.260712940610737E-002 + 0.332035537066813 0.688503062993376 0.705450654367639 + 1.84033407565875 2.70205333789187 2.75278308240247 + 7.72594630404372 8.56801421852333 8.65156983447706 + -0.331675359758308 -6.260712940610649E-002 0.332035537066816 + 0.688503062993374 0.705450654367635 1.84033407565877 + 2.70205333789189 2.75278308240245 7.72594630404372 + 8.56801421852332 8.65156983447706 9.708043395663501E-002 + 0.808754897511267 2.42903313421213 2.45853182481975 + 2.85273072422295 7.69233477869361 7.75624508584138 + 9.05730848446743 -0.398326600314479 -7.237069753254005E-002 + 0.301338741225680 0.686433788821063 0.694765221511032 + 1.77852119797613 2.69587492395896 2.72076635583388 + 7.65453084176865 8.55779878040453 8.59887546044702 + 8.882522969922901E-002 0.779977840226541 2.42175750701988 + 2.44124474950187 2.79777090360496 7.67652940619547 + 7.71882664465860 8.99198043447186 8.882522969922424E-002 + 0.779977840226540 2.42175750701988 2.44124474950186 + 2.79777090360496 7.67652940619548 7.71882664465862 + 8.99198043447185 0.694765221511030 2.72076635583389 + 8.59887546044702 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.88/ 162.92 seconds. +--executable xvtran finished with status 0 in 163.00 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 543916 + PPPH 85214 + PPHH 3553 + PHPH 2468 + PHHH 214 + HHHH 9 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 602919 + PPPH 31470 + PPHH 483 + PHPH 483 + PHHH 18 + HHHH 1 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1142241 + PPPH1H 89862 + PPPH2H 29886 + PPHH 2406 + PHPH1P 461 + PHPH2P 2607 + PHHH1P 38 + PHHH2P 84 + HHHH 3 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.887378310560 a.u. + E2(AA) = -0.014215017181 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.065530553911 a.u. + E2(SINGLE) = -0.004086570262 a.u. + E2(TOT) = -0.079745571092 a.u. + Total MP2 energy = -53.971210451913 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 43 8]-0.01392 [ 2 1 62 50]-0.01181 [ 3 1 70 50]-0.01181 +[ 3 2 36 26]-0.01161 [ 3 2 33 23]-0.01151 [ 3 2 46 14]-0.01058 +[ 3 2 33 26]-0.00996 [ 3 2 36 23]-0.00996 [ 3 2 43 14] 0.00963 +[ 3 2 46 8] 0.00963 [ 2 1 65 50] 0.00875 [ 3 1 73 50] 0.00875 +[ 3 1 33 7] 0.00722 [ 2 1 23 7] 0.00722 [ 3 1 36 12]-0.00704 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1085 symmetry allowed elements): 0.0525466426. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.06315 [ 2 1 62 50]-0.02246 [ 3 1 70 50]-0.02246 +[ 2 1 43 31]-0.02180 [ 3 1 8 31] 0.02180 [ 3 1 43 20]-0.02180 +[ 2 1 8 20]-0.02180 [ 1 1 50 52]-0.01776 [ 3 1 73 50] 0.01704 +[ 2 1 65 50] 0.01704 [ 2 1 46 31] 0.01617 [ 2 1 14 20] 0.01617 +[ 3 1 14 31]-0.01617 [ 3 1 46 20] 0.01617 [ 1 1 52 50]-0.01500 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2406 symmetry allowed elements): 0.1298716157. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.98/ 90.75 seconds. +--executable xintprc finished with status 0 in 90.83 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.083889884742 a.u. + The total correlation energy is -0.096669815297 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.26125532E-01. + Largest element of DIIS residual : -0.26125532E-01. + The total correlation energy is -0.100437574753 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13293475E-01. + Largest element of DIIS residual : -0.52356289E-02. + The total correlation energy is -0.102811551447 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29439024E-02. + Largest element of DIIS residual : -0.41163526E-03. + The total correlation energy is -0.103194433286 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.27527186E-03. + Largest element of DIIS residual : 0.91774966E-04. + The total correlation energy is -0.103210253287 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.18381047E-04. + Largest element of DIIS residual : 0.13088510E-04. + The total correlation energy is -0.103208057103 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.59842935E-05. + Largest element of DIIS residual : 0.37412584E-05. + The total correlation energy is -0.103208852098 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.16303872E-05. + Largest element of DIIS residual : 0.12535246E-05. + The total correlation energy is -0.103208817577 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.60151573E-06. + Largest element of DIIS residual : 0.23704835E-06. + The total correlation energy is -0.103208788623 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14524966E-06. + Largest element of DIIS residual : 0.55116290E-07. + The total correlation energy is -0.103208778114 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.22983769E-07. + Largest element of DIIS residual : 0.12352100E-07. + The total correlation energy is -0.103208778409 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.38309121E-08. + Largest element of DIIS residual : 0.38884515E-08. + The total correlation energy is -0.103208778687 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.21629120E-08. + Largest element of DIIS residual : 0.17534356E-08. + The total correlation energy is -0.103208778621 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.10037085E-08. + Largest element of DIIS residual : 0.57833301E-09. + The total correlation energy is -0.103208778516 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.31270624E-09. + Largest element of DIIS residual : 0.12915601E-09. + The total correlation energy is -0.103208778477 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.68771946E-10. + Largest element of DIIS residual : -0.37137267E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.103208778467 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01813 [ 1 4 ] 0.01406 [ 1 9 ] 0.01165 +[ 1 15 ]-0.00933 [ 1 12 ] 0.00790 [ 1 5 ]-0.00511 +[ 1 19 ] 0.00201 [ 3 36 ] 0.00146 [ 2 26 ] 0.00146 +[ 3 33 ] 0.00066 [ 2 23 ] 0.00066 [ 1 10 ] 0.00036 +[ 2 22 ]-0.00024 [ 3 32 ]-0.00024 [ 3 34 ] 0.00015 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 38 symmetry allowed elements): 0.0291032569. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 43 8]-0.01445 [ 3 2 33 23]-0.01421 [ 3 2 36 26]-0.01381 +[ 3 2 33 26]-0.01238 [ 3 2 36 23]-0.01238 [ 2 1 62 50]-0.01183 +[ 3 1 70 50]-0.01183 [ 3 2 46 14]-0.01103 [ 3 2 43 14] 0.01011 +[ 3 2 46 8] 0.01011 [ 3 1 33 7] 0.00872 [ 2 1 23 7] 0.00872 +[ 3 1 36 12]-0.00820 [ 2 1 26 12]-0.00820 [ 3 1 73 50] 0.00796 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1085 symmetry allowed elements): 0.0579685192. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ]-0.02576 [ 1 12 ] 0.01787 [ 1 3 ] 0.01296 +[ 1 5 ] 0.01255 [ 1 2 ]-0.01119 [ 1 17 ]-0.00338 +[ 1 11 ]-0.00248 [ 1 8 ]-0.00033 [ 1 14 ] 0.00026 +[ 1 19 ]-0.00024 [ 1 4 ]-0.00000 [ 1 16 ] 0.00000 +[ 1 13 ]-0.00000 [ 1 10 ] 0.00000 [ 1 7 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 18 symmetry allowed elements): 0.0381003991. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.11740 [ 1 1 50 52]-0.03117 [ 2 1 62 50]-0.03003 +[ 3 1 70 50]-0.03003 [ 2 1 43 31]-0.02878 [ 2 1 8 20]-0.02878 +[ 3 1 43 20]-0.02878 [ 3 1 8 31] 0.02878 [ 1 1 52 50]-0.02745 +[ 1 1 50 51]-0.02504 [ 3 1 73 50] 0.02067 [ 2 1 65 50] 0.02067 +[ 1 1 51 50]-0.02049 [ 2 1 50 62]-0.01948 [ 3 1 50 70]-0.01948 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2406 symmetry allowed elements): 0.1893982743. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.083889884742 -53.971268195302 DIIS + 1 -0.096669815297 -53.984048125857 DIIS + 2 -0.100437574753 -53.987815885313 DIIS + 3 -0.102811551447 -53.990189862007 DIIS + 4 -0.103194433286 -53.990572743846 DIIS + 5 -0.103210253287 -53.990588563847 DIIS + 6 -0.103208057103 -53.990586367663 DIIS + 7 -0.103208852098 -53.990587162658 DIIS + 8 -0.103208817577 -53.990587128137 DIIS + 9 -0.103208788623 -53.990587099183 DIIS + 10 -0.103208778114 -53.990587088674 DIIS + 11 -0.103208778409 -53.990587088969 DIIS + 12 -0.103208778687 -53.990587089247 DIIS + 13 -0.103208778621 -53.990587089181 DIIS + 14 -0.103208778516 -53.990587089076 DIIS + 15 -0.103208778467 -53.990587089027 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000029687928612 + @TRPS2-I, E4ST B 0.000007163361448 + E(CCSD) = -53.990587089027 + E(CCSD(T)) = -53.992516320846 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.77/ 0.40 seconds. +--executable xvcc finished with status 0 in 0.50 seconds (walltime). + The final electronic energy is -53.992516320846043 a.u. + This computation required 258.06 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt b/N+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..f07c39b --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1074 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra284 + Sat 16 Mar 2024 05:21:23 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 0.59 seconds. +--executable xjoda finished with status 0 in 0.94 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 4 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11420.0000000000 5.230000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1712.00000000000 4.045000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 389.300000000000 2.077500000000000E-002 -4.624000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 110.000000000000 8.072699999999999E-002 -1.852800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 35.5700000000000 0.233074000000000 -5.733900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 12.5400000000000 0.433501000000000 -0.132076000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.64400000000000 0.347472000000000 -0.172510000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.29300000000000 4.126200000000000E-002 0.151814000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.511800000000000 -8.508000000000000E-003 0.599944000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.178700000000000 2.384000000000000E-003 0.387462000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.760000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 26.6300000000000 1.467000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.94800000000000 9.176400000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.74200000000000 0.298683000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.555000000000000 0.498487000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.172500000000000 0.337023000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.910000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 1.65400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.469000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.09300000000000 1.00000000000000 0.000000000000000E+000 + 0.364000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 2732 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17264 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11504 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61466. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.11/ 0.37 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 0.39 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.43 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.104976731302941 0.6521895061D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.985086908560433 0.6272337642D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.857925571181624 0.1240588207D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.883910416738637 0.2206443294D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.884612814735938 0.4190280661D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.884638667236089 0.1056820586D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.884639875552459 0.1643554695D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.884640051665798 0.3896600701D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.884640051985521 0.2306756379D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.884640051985571 0.2540366326D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.884640051985571 0.3577118890D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.884640051985585 0.2254342031D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.884640051985599 0.5109076773D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.884640051985599 0.8438033258D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3212403726 -444.1235293415 Ag Ag (1) + 2 2 -1.6132312352 -43.8982536545 Ag Ag (1) + 3 12 -1.1094825166 -30.1905541339 u B2u (2) + 4 20 -1.1094825166 -30.1905541339 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 31 -0.4674209837 -12.7191715972 Au B1u (5) + 6 3 -0.1252949025 -3.4094476306 Ag Ag (1) + 7 21 -0.0792386098 -2.1561921914 u B3u (3) + 8 13 -0.0792386098 -2.1561921914 u B2u (2) + 9 32 -0.0702270330 -1.9109747210 Au B1u (5) + 10 4 0.1559859618 4.2445938126 Ag Ag (1) + 11 42 0.1564589317 4.2574639761 g B2g (7) + 12 39 0.1564589317 4.2574639761 g B3g (6) + 13 5 0.1582027393 4.3049153950 g Ag (1) + 14 28 0.1582027393 4.3049153950 g B1g (4) + 15 22 0.3649766682 9.9315200499 u B3u (3) + 16 14 0.3649766682 9.9315200499 u B2u (2) + 17 33 0.4090708109 11.1313826744 Au B1u (5) + 18 6 0.5755882535 15.6625526463 Ag Ag (1) + 19 7 1.0682960844 29.0698143378 g Ag (1) + 20 29 1.0682960844 29.0698143378 g B1g (4) + 21 43 1.0825123465 29.4566584969 g B2g (7) + 22 40 1.0825123465 29.4566584969 g B3g (6) + 23 8 1.0876666754 29.5969149161 Ag Ag (1) + 24 34 1.0967759454 29.8447907535 Au B1u (5) + 25 23 1.0987325747 29.8980333435 u B3u (3) + 26 15 1.0987325747 29.8980333435 u B2u (2) + 27 45 1.1046594235 30.0593110984 u Au (8) + 28 35 1.1046594235 30.0593110984 u B1u (5) + 29 24 1.1146712753 30.3317474370 u B3u (3) + 30 16 1.1146712753 30.3317474370 u B2u (2) + 31 17 2.7351798111 74.4280265081 u B2u (2) + 32 25 2.7351798111 74.4280265081 u B3u (3) + 33 36 2.7868628560 75.8343936575 Au B1u (5) + 34 37 4.3055557410 117.1601280174 Au B1u (5) + 35 18 4.3087705091 117.2476063048 u B2u (2) + 36 26 4.3087705091 117.2476063048 u B3u (3) + 37 46 4.3184477359 117.5109370332 u Au (8) + 38 38 4.3184477359 117.5109370332 u B1u (5) + 39 27 4.3346701589 117.9523716056 u B3u (3) + 40 19 4.3346701589 117.9523716056 u B2u (2) + 41 9 4.4285947173 120.5081887753 g Ag (1) + 42 30 4.4285947173 120.5081887753 g B1g (4) + 43 44 4.4374019673 120.7478462333 g B2g (7) + 44 41 4.4374019673 120.7478462333 g B3g (6) + 45 10 4.4404847455 120.8317328919 Ag Ag (1) + 46 11 5.7529952891 156.5469605090 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2490491492 -442.1591062856 Ag Ag (1) + 2 2 -1.3126599716 -35.7192937621 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 31 -0.3984711001 -10.8429498789 Au B1u (5) + 4 12 -0.3318315532 -9.0295956196 u B2u (2) + 5 20 -0.3318315532 -9.0295956196 u B3u (3) + 6 3 -0.1146315457 -3.1192829397 Ag Ag (1) + 7 32 -0.0646315366 -1.7587135211 Au B1u (5) + 8 13 -0.0532506461 -1.4490237479 u B2u (2) + 9 21 -0.0532506461 -1.4490237479 u B3u (3) + 10 4 0.1659892487 4.5167970876 Ag Ag (1) + 11 42 0.1701796490 4.6308236757 g B2g (7) + 12 39 0.1701796490 4.6308236757 g B3g (6) + 13 5 0.1823886527 4.9630475571 g Ag (1) + 14 28 0.1823886527 4.9630475571 g B1g (4) + 15 33 0.4315215797 11.7422991507 Au B1u (5) + 16 22 0.4710424093 12.8177155961 u B3u (3) + 17 14 0.4710424093 12.8177155961 u B2u (2) + 18 6 0.6314634432 17.1829938552 Ag Ag (1) + 19 34 1.1098059188 30.1993543560 Au B1u (5) + 20 23 1.1132332969 30.2926180566 u B3u (3) + 21 15 1.1132332969 30.2926180566 u B2u (2) + 22 45 1.1235852433 30.5743088388 u Au (8) + 23 35 1.1235852433 30.5743088388 u B1u (5) + 24 7 1.1403338074 31.0300604364 Ag Ag (1) + 25 24 1.1411461310 31.0521648871 u B3u (3) + 26 16 1.1411461310 31.0521648871 u B2u (2) + 27 43 1.1534475133 31.3869025156 g B2g (7) + 28 40 1.1534475133 31.3869025156 g B3g (6) + 29 8 1.1922890879 32.4438354939 g Ag (1) + 30 29 1.1922890879 32.4438354939 g B1g (4) + 31 36 2.8233497572 76.8272527167 Au B1u (5) + 32 25 2.8922507746 78.7021447156 u B3u (3) + 33 17 2.8922507746 78.7021447156 u B2u (2) + 34 37 4.3529416349 118.4495637459 Au B1u (5) + 35 18 4.3614877321 118.6821148736 u B2u (2) + 36 26 4.3614877321 118.6821148736 u B3u (3) + 37 46 4.3873190552 119.3850209096 u Au (8) + 38 38 4.3873190552 119.3850209096 u B1u (5) + 39 27 4.4311430335 120.5775319855 u B3u (3) + 40 19 4.4311430335 120.5775319855 u B2u (2) + 41 9 4.5180395186 122.9421055580 Ag Ag (1) + 42 44 4.5393674035 123.5224668096 g B2g (7) + 43 41 4.5393674035 123.5224668096 g B3g (6) + 44 10 4.6037921145 125.2755523211 g Ag (1) + 45 30 4.6037921145 125.2755523211 g B1g (4) + 46 11 5.8266725723 158.5518213113 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.01/ 0.93 seconds. +--executable xvscf finished with status 0 in 0.96 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2732 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11504 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17264 AO integrals were read. + 20871 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31962 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6132312 1 24 2.7351798 3 + 2 -1.1094825 2 25 4.3087705 3 + 3 -1.1094825 3 26 4.3346702 3 + 4 -0.1252949 1 27 0.1582027 4 + 5 0.1559860 1 28 1.0682961 4 + 6 0.1582027 1 29 4.4285947 4 + 7 0.5755883 1 30 -0.4674210 5 + 8 1.0682961 1 31 -0.0702270 5 + 9 1.0876667 1 32 0.4090708 5 + 10 4.4285947 1 33 1.0967759 5 + 11 4.4404847 1 34 1.1046594 5 + 12 5.7529953 1 35 2.7868629 5 + 13 -0.0792386 2 36 4.3055557 5 + 14 0.3649767 2 37 4.3184477 5 + 15 1.0987326 2 38 0.1564589 6 + 16 1.1146713 2 39 1.0825123 6 + 17 2.7351798 2 40 4.4374020 6 + 18 4.3087705 2 41 0.1564589 7 + 19 4.3346702 2 42 1.0825123 7 + 20 -0.0792386 3 43 4.4374020 7 + 21 0.3649767 3 44 1.1046594 8 + 22 1.0987326 3 45 4.3184477 8 + 23 1.1146713 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3126600 1 24 2.8922508 3 + 2 -0.1146315 1 25 4.3614877 3 + 3 0.1659892 1 26 4.4311430 3 + 4 0.1823887 1 27 0.1823887 4 + 5 0.6314634 1 28 1.1922891 4 + 6 1.1403338 1 29 4.6037921 4 + 7 1.1922891 1 30 -0.3984711 5 + 8 4.5180395 1 31 -0.0646315 5 + 9 4.6037921 1 32 0.4315216 5 + 10 5.8266726 1 33 1.1098059 5 + 11 -0.3318316 2 34 1.1235852 5 + 12 -0.0532506 2 35 2.8233498 5 + 13 0.4710424 2 36 4.3529416 5 + 14 1.1132333 2 37 4.3873191 5 + 15 1.1411461 2 38 0.1701796 6 + 16 2.8922508 2 39 1.1534475 6 + 17 4.3614877 2 40 4.5393674 6 + 18 4.4311430 2 41 0.1701796 7 + 19 -0.3318316 3 42 1.1534475 7 + 20 -0.0532506 3 43 4.5393674 7 + 21 0.4710424 3 44 1.1235852 8 + 22 1.1132333 3 45 4.3873191 8 + 23 1.1411461 3 +------------------------------------------------------------------------ + -1.61323123522131 -1.10948251656693 -1.10948251656693 + -0.125294902523466 0.155985961837007 0.158202739337498 + 0.575588253490938 1.06829608441773 1.08766667541518 + 4.42859471728640 4.44048474550924 5.75299528905956 + -7.923860980205734E-002 0.364976668180451 1.09873257467146 + 1.11467127529355 2.73517981111024 4.30877050906475 + 4.33467015887205 -7.923860980205735E-002 0.364976668180448 + 1.09873257467146 1.11467127529355 2.73517981111025 + 4.30877050906477 4.33467015887205 0.158202739337501 + 1.06829608441774 4.42859471728642 -0.467420983718932 + -7.022703303742511E-002 0.409070810947070 1.09677594537598 + 1.10465942346626 2.78686285598767 4.30555574096224 + 4.31844773585305 0.156458931674409 1.08251234654056 + 4.43740196734296 0.156458931674409 1.08251234654056 + 4.43740196734295 1.10465942346626 4.31844773585304 + -1.31265997163877 -0.114631545698753 0.165989248733646 + 0.182388652726221 0.631463443172233 1.14033380737161 + 1.19228908787754 4.51803951863698 4.60379211448186 + 5.82667257230775 -0.331831553246703 -5.325064611962428E-002 + 0.471042409260899 1.11323329693854 1.14114613103631 + 2.89225077456316 4.36148773213623 4.43114303352656 + -0.331831553246702 -5.325064611962426E-002 0.471042409260895 + 1.11323329693854 1.14114613103631 2.89225077456315 + 4.36148773213626 4.43114303352655 0.182388652726223 + 1.19228908787754 4.60379211448188 -0.398471100108689 + -6.463153656302038E-002 0.431521579702778 1.10980591879676 + 1.12358524332930 2.82334975724528 4.35294163492841 + 4.38731905521632 0.170179648996411 1.15344751327799 + 4.53936740348027 0.170179648996411 1.15344751327799 + 4.53936740348026 1.12358524332930 4.38731905521631 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.19/ 22.14 seconds. +--executable xvtran finished with status 0 in 22.17 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52994 + PPPH 14791 + PPHH 1132 + PHPH 803 + PHHH 124 + HHHH 9 + + TOTAL 69853 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 63681 + PPPH 5814 + PPHH 174 + PHPH 174 + PHHH 9 + HHHH 1 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 115208 + PPPH1H 16262 + PPPH2H 5313 + PPHH 768 + PHPH1P 158 + PHPH2P 890 + PHHH1P 23 + PHHH2P 46 + HHHH 3 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.884640051986 a.u. + E2(AA) = -0.013209361693 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.060409865380 a.u. + E2(SINGLE) = -0.004064500161 a.u. + E2(TOT) = -0.073619227073 a.u. + Total MP2 energy = -53.962323779219 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 28 8]-0.01595 [ 3 2 21 14]-0.01450 [ 3 1 42 30]-0.01252 +[ 2 1 39 30]-0.01252 [ 3 2 24 17]-0.01027 [ 3 1 21 7]-0.00965 +[ 2 1 14 7]-0.00965 [ 3 2 21 17]-0.00925 [ 3 2 24 14]-0.00925 +[ 3 2 27 8]-0.00879 [ 3 2 28 6]-0.00879 [ 3 2 29 10]-0.00799 +[ 3 2 42 39]-0.00789 [ 2 1 17 7]-0.00780 [ 3 1 24 7]-0.00780 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 329 symmetry allowed elements): 0.0520210670. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.06313 [ 3 1 42 30]-0.02421 [ 2 1 39 30]-0.02421 +[ 3 1 8 19] 0.02332 [ 3 1 28 11]-0.02332 [ 2 1 28 19]-0.02332 +[ 2 1 8 11]-0.02332 [ 1 1 30 32]-0.01768 [ 3 1 21 5]-0.01691 +[ 2 1 14 5]-0.01691 [ 1 1 32 30]-0.01510 [ 1 1 7 5]-0.01505 +[ 1 1 30 31]-0.01505 [ 3 1 41 30]-0.01378 [ 2 1 38 30]-0.01378 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 768 symmetry allowed elements): 0.1284175164. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.40/ 13.96 seconds. +--executable xintprc finished with status 0 in 13.99 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.077741215547 a.u. + transposing abij + The total correlation energy is -0.092713659223 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28035433E-01. + Largest element of DIIS residual : -0.28035433E-01. + transposing abij + The total correlation energy is -0.097164466474 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14589053E-01. + Largest element of DIIS residual : -0.59557684E-02. + transposing abij + The total correlation energy is -0.100015904557 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33825276E-02. + Largest element of DIIS residual : -0.47596358E-03. + transposing abij + The total correlation energy is -0.100522405234 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.38294190E-03. + Largest element of DIIS residual : -0.75652485E-04. + transposing abij + The total correlation energy is -0.100578671773 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.25895984E-04. + Largest element of DIIS residual : 0.17350479E-04. + transposing abij + The total correlation energy is -0.100575439253 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.18907974E-04. + Largest element of DIIS residual : -0.32949576E-05. + transposing abij + The total correlation energy is -0.100580617179 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.21477667E-05. + Largest element of DIIS residual : -0.20091563E-05. + transposing abij + The total correlation energy is -0.100581216186 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.14494389E-05. + Largest element of DIIS residual : 0.86632260E-06. + transposing abij + The total correlation energy is -0.100581573848 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.56591375E-06. + Largest element of DIIS residual : 0.21139118E-06. + transposing abij + The total correlation energy is -0.100581530097 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.49928245E-06. + Largest element of DIIS residual : 0.18738603E-06. + transposing abij + The total correlation energy is -0.100581599051 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.22199510E-06. + Largest element of DIIS residual : 0.52897556E-07. + transposing abij + The total correlation energy is -0.100581637326 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.43426124E-07. + Largest element of DIIS residual : 0.96241690E-08. + transposing abij + The total correlation energy is -0.100581629641 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.87285013E-07. + Largest element of DIIS residual : 0.10006006E-07. + transposing abij + The total correlation energy is -0.100581635526 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.44267943E-07. + Largest element of DIIS residual : -0.55542055E-08. + transposing abij + The total correlation energy is -0.100581637608 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.53962345E-08. + Largest element of DIIS residual : 0.19155986E-08. + transposing abij + The total correlation energy is -0.100581637538 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.22672992E-07. + Largest element of DIIS residual : 0.16043658E-08. + transposing abij + The total correlation energy is -0.100581638468 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.11370897E-08. + Largest element of DIIS residual : 0.40568579E-09. + transposing abij + The total correlation energy is -0.100581638544 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.50650633E-08. + Largest element of DIIS residual : 0.30990052E-09. + transposing abij + The total correlation energy is -0.100581638722 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.25585258E-08. + Largest element of DIIS residual : 0.19122881E-09. + transposing abij + The total correlation energy is -0.100581638914 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.29175744E-08. + Largest element of DIIS residual : 0.39594939E-10. + transposing abij + The total correlation energy is -0.100581638828 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.12717492E-08. + Largest element of DIIS residual : 0.23339553E-10. + transposing abij + The total correlation energy is -0.100581638855 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.62906706E-09. + Largest element of DIIS residual : 0.74572503E-11. + transposing abij + The total correlation energy is -0.100581638873 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.19324545E-09. + Largest element of DIIS residual : -0.32055707E-11. + transposing abij + The total correlation energy is -0.100581638882 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.21413635E-11. + Largest element of DIIS residual : 0.52522852E-12. + Amplitude equations converged in 24iterations. + The total correlation energy is -0.100581638882 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01873 [ 1 4 ]-0.01467 [ 1 9 ]-0.01302 +[ 1 5 ] 0.00701 [ 1 11 ] 0.00655 [ 1 12 ]-0.00226 +[ 3 24 ] 0.00074 [ 2 17 ] 0.00074 [ 3 20 ]-0.00071 +[ 2 13 ]-0.00071 [ 3 21 ] 0.00013 [ 2 14 ] 0.00013 +[ 3 22 ]-0.00001 [ 2 15 ]-0.00001 [ 2 18 ]-0.00001 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 23 symmetry allowed elements): 0.0288941223. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 21 14]-0.01858 [ 3 2 28 8]-0.01722 [ 2 1 39 30]-0.01279 +[ 3 1 42 30]-0.01279 [ 2 1 14 7]-0.01201 [ 3 1 21 7]-0.01201 +[ 3 2 24 17]-0.01177 [ 3 2 21 17]-0.01146 [ 3 2 24 14]-0.01146 +[ 3 2 27 8]-0.00947 [ 3 2 28 6]-0.00947 [ 3 2 21 13]-0.00933 +[ 3 2 20 14]-0.00933 [ 2 1 17 7]-0.00903 [ 3 1 24 7]-0.00903 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 329 symmetry allowed elements): 0.0591991774. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ] 0.02768 [ 1 3 ]-0.01725 [ 1 5 ]-0.01325 +[ 1 2 ] 0.01246 [ 1 8 ]-0.01175 [ 1 10 ] 0.00023 +[ 1 9 ] 0.00000 [ 1 7 ]-0.00000 [ 1 4 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 9 symmetry allowed elements): 0.0391463851. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.12294 [ 3 1 42 30]-0.03280 [ 2 1 39 30]-0.03280 +[ 1 1 30 32]-0.03222 [ 3 1 8 19] 0.03113 [ 2 1 28 19]-0.03113 +[ 3 1 28 11]-0.03113 [ 2 1 8 11]-0.03113 [ 1 1 32 30]-0.02876 +[ 1 1 30 31]-0.02811 [ 1 1 31 30]-0.02292 [ 3 1 30 42]-0.02150 +[ 2 1 30 39]-0.02150 [ 3 1 41 30]-0.02043 [ 2 1 38 30]-0.02043 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 768 symmetry allowed elements): 0.1959616711. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.077741215547 -53.962381267533 DIIS + 1 -0.092713659223 -53.977353711209 DIIS + 2 -0.097164466474 -53.981804518460 DIIS + 3 -0.100015904557 -53.984655956543 DIIS + 4 -0.100522405234 -53.985162457220 DIIS + 5 -0.100578671773 -53.985218723758 DIIS + 6 -0.100575439253 -53.985215491238 DIIS + 7 -0.100580617179 -53.985220669164 DIIS + 8 -0.100581216186 -53.985221268172 DIIS + 9 -0.100581573848 -53.985221625833 DIIS + 10 -0.100581530097 -53.985221582082 DIIS + 11 -0.100581599051 -53.985221651036 DIIS + 12 -0.100581637326 -53.985221689312 DIIS + 13 -0.100581629641 -53.985221681626 DIIS + 14 -0.100581635526 -53.985221687512 DIIS + 15 -0.100581637608 -53.985221689594 DIIS + 16 -0.100581637538 -53.985221689524 DIIS + 17 -0.100581638468 -53.985221690454 DIIS + 18 -0.100581638544 -53.985221690530 DIIS + 19 -0.100581638722 -53.985221690708 DIIS + 20 -0.100581638914 -53.985221690899 DIIS + 21 -0.100581638828 -53.985221690814 DIIS + 22 -0.100581638855 -53.985221690840 DIIS + 23 -0.100581638873 -53.985221690858 DIIS + 24 -0.100581638882 -53.985221690868 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -53.88464005198560 a.u. + The correlation energy is -0.10058163888215 a.u. + The total energy is -53.98522169086775 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 15.60/ 3.33 seconds. +--executable xvcc finished with status 0 in 3.37 seconds (walltime). + The final electronic energy is -53.985221690867753 a.u. + This computation required 41.97 seconds (walltime). diff --git a/N+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt b/N+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..c37d9ee --- /dev/null +++ b/N+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,1006 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra284 + Sat 16 Mar 2024 04:42:54 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.29 seconds. +--executable xjoda finished with status 0 in 0.35 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 4 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11420.0000000000 5.230000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1712.00000000000 4.045000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 389.300000000000 2.077500000000000E-002 -4.624000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 110.000000000000 8.072699999999999E-002 -1.852800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 35.5700000000000 0.233074000000000 -5.733900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 12.5400000000000 0.433501000000000 -0.132076000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.64400000000000 0.347472000000000 -0.172510000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.29300000000000 4.126200000000000E-002 0.151814000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.511800000000000 -8.508000000000000E-003 0.599944000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.178700000000000 2.384000000000000E-003 0.387462000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.760000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 26.6300000000000 1.467000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.94800000000000 9.176400000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.74200000000000 0.298683000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.555000000000000 0.498487000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.172500000000000 0.337023000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.910000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 1.65400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.469000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.09300000000000 1.00000000000000 0.000000000000000E+000 + 0.364000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 2732 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17264 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11504 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61466. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.09/ 0.09 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 0.12 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.104976731302941 0.6521895061D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.985086908560433 0.6272337642D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.857925571181624 0.1240588207D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -53.883910416738637 0.2206443294D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -53.884612814735938 0.4190280661D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -53.884638667236089 0.1056820586D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -53.884639875552459 0.1643554695D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -53.884640051665798 0.3896600701D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -53.884640051985521 0.2306756379D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -53.884640051985571 0.2540366326D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -53.884640051985571 0.3577118890D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -53.884640051985585 0.2254342031D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -53.884640051985599 0.5109076773D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -53.884640051985599 0.8438033258D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.3212403726 -444.1235293415 Ag Ag (1) + 2 2 -1.6132312352 -43.8982536545 Ag Ag (1) + 3 12 -1.1094825166 -30.1905541339 u B2u (2) + 4 20 -1.1094825166 -30.1905541339 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 31 -0.4674209837 -12.7191715972 Au B1u (5) + 6 3 -0.1252949025 -3.4094476306 Ag Ag (1) + 7 21 -0.0792386098 -2.1561921914 u B3u (3) + 8 13 -0.0792386098 -2.1561921914 u B2u (2) + 9 32 -0.0702270330 -1.9109747210 Au B1u (5) + 10 4 0.1559859618 4.2445938126 Ag Ag (1) + 11 42 0.1564589317 4.2574639761 g B2g (7) + 12 39 0.1564589317 4.2574639761 g B3g (6) + 13 5 0.1582027393 4.3049153950 g Ag (1) + 14 28 0.1582027393 4.3049153950 g B1g (4) + 15 22 0.3649766682 9.9315200499 u B3u (3) + 16 14 0.3649766682 9.9315200499 u B2u (2) + 17 33 0.4090708109 11.1313826744 Au B1u (5) + 18 6 0.5755882535 15.6625526463 Ag Ag (1) + 19 7 1.0682960844 29.0698143378 g Ag (1) + 20 29 1.0682960844 29.0698143378 g B1g (4) + 21 43 1.0825123465 29.4566584969 g B2g (7) + 22 40 1.0825123465 29.4566584969 g B3g (6) + 23 8 1.0876666754 29.5969149161 Ag Ag (1) + 24 34 1.0967759454 29.8447907535 Au B1u (5) + 25 23 1.0987325747 29.8980333435 u B3u (3) + 26 15 1.0987325747 29.8980333435 u B2u (2) + 27 45 1.1046594235 30.0593110984 u Au (8) + 28 35 1.1046594235 30.0593110984 u B1u (5) + 29 24 1.1146712753 30.3317474370 u B3u (3) + 30 16 1.1146712753 30.3317474370 u B2u (2) + 31 17 2.7351798111 74.4280265081 u B2u (2) + 32 25 2.7351798111 74.4280265081 u B3u (3) + 33 36 2.7868628560 75.8343936575 Au B1u (5) + 34 37 4.3055557410 117.1601280174 Au B1u (5) + 35 18 4.3087705091 117.2476063048 u B2u (2) + 36 26 4.3087705091 117.2476063048 u B3u (3) + 37 46 4.3184477359 117.5109370332 u Au (8) + 38 38 4.3184477359 117.5109370332 u B1u (5) + 39 27 4.3346701589 117.9523716056 u B3u (3) + 40 19 4.3346701589 117.9523716056 u B2u (2) + 41 9 4.4285947173 120.5081887753 g Ag (1) + 42 30 4.4285947173 120.5081887753 g B1g (4) + 43 44 4.4374019673 120.7478462333 g B2g (7) + 44 41 4.4374019673 120.7478462333 g B3g (6) + 45 10 4.4404847455 120.8317328919 Ag Ag (1) + 46 11 5.7529952891 156.5469605090 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -16.2490491492 -442.1591062856 Ag Ag (1) + 2 2 -1.3126599716 -35.7192937621 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 31 -0.3984711001 -10.8429498789 Au B1u (5) + 4 12 -0.3318315532 -9.0295956196 u B2u (2) + 5 20 -0.3318315532 -9.0295956196 u B3u (3) + 6 3 -0.1146315457 -3.1192829397 Ag Ag (1) + 7 32 -0.0646315366 -1.7587135211 Au B1u (5) + 8 13 -0.0532506461 -1.4490237479 u B2u (2) + 9 21 -0.0532506461 -1.4490237479 u B3u (3) + 10 4 0.1659892487 4.5167970876 Ag Ag (1) + 11 42 0.1701796490 4.6308236757 g B2g (7) + 12 39 0.1701796490 4.6308236757 g B3g (6) + 13 5 0.1823886527 4.9630475571 g Ag (1) + 14 28 0.1823886527 4.9630475571 g B1g (4) + 15 33 0.4315215797 11.7422991507 Au B1u (5) + 16 22 0.4710424093 12.8177155961 u B3u (3) + 17 14 0.4710424093 12.8177155961 u B2u (2) + 18 6 0.6314634432 17.1829938552 Ag Ag (1) + 19 34 1.1098059188 30.1993543560 Au B1u (5) + 20 23 1.1132332969 30.2926180566 u B3u (3) + 21 15 1.1132332969 30.2926180566 u B2u (2) + 22 45 1.1235852433 30.5743088388 u Au (8) + 23 35 1.1235852433 30.5743088388 u B1u (5) + 24 7 1.1403338074 31.0300604364 Ag Ag (1) + 25 24 1.1411461310 31.0521648871 u B3u (3) + 26 16 1.1411461310 31.0521648871 u B2u (2) + 27 43 1.1534475133 31.3869025156 g B2g (7) + 28 40 1.1534475133 31.3869025156 g B3g (6) + 29 8 1.1922890879 32.4438354939 g Ag (1) + 30 29 1.1922890879 32.4438354939 g B1g (4) + 31 36 2.8233497572 76.8272527167 Au B1u (5) + 32 25 2.8922507746 78.7021447156 u B3u (3) + 33 17 2.8922507746 78.7021447156 u B2u (2) + 34 37 4.3529416349 118.4495637459 Au B1u (5) + 35 18 4.3614877321 118.6821148736 u B2u (2) + 36 26 4.3614877321 118.6821148736 u B3u (3) + 37 46 4.3873190552 119.3850209096 u Au (8) + 38 38 4.3873190552 119.3850209096 u B1u (5) + 39 27 4.4311430335 120.5775319855 u B3u (3) + 40 19 4.4311430335 120.5775319855 u B2u (2) + 41 9 4.5180395186 122.9421055580 Ag Ag (1) + 42 44 4.5393674035 123.5224668096 g B2g (7) + 43 41 4.5393674035 123.5224668096 g B3g (6) + 44 10 4.6037921145 125.2755523211 g Ag (1) + 45 30 4.6037921145 125.2755523211 g B1g (4) + 46 11 5.8266725723 158.5518213113 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.81/ 0.35 seconds. +--executable xvscf finished with status 0 in 0.39 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2732 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11504 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17264 AO integrals were read. + 20871 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31962 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.6132312 1 24 2.7351798 3 + 2 -1.1094825 2 25 4.3087705 3 + 3 -1.1094825 3 26 4.3346702 3 + 4 -0.1252949 1 27 0.1582027 4 + 5 0.1559860 1 28 1.0682961 4 + 6 0.1582027 1 29 4.4285947 4 + 7 0.5755883 1 30 -0.4674210 5 + 8 1.0682961 1 31 -0.0702270 5 + 9 1.0876667 1 32 0.4090708 5 + 10 4.4285947 1 33 1.0967759 5 + 11 4.4404847 1 34 1.1046594 5 + 12 5.7529953 1 35 2.7868629 5 + 13 -0.0792386 2 36 4.3055557 5 + 14 0.3649767 2 37 4.3184477 5 + 15 1.0987326 2 38 0.1564589 6 + 16 1.1146713 2 39 1.0825123 6 + 17 2.7351798 2 40 4.4374020 6 + 18 4.3087705 2 41 0.1564589 7 + 19 4.3346702 2 42 1.0825123 7 + 20 -0.0792386 3 43 4.4374020 7 + 21 0.3649767 3 44 1.1046594 8 + 22 1.0987326 3 45 4.3184477 8 + 23 1.1146713 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.3126600 1 24 2.8922508 3 + 2 -0.1146315 1 25 4.3614877 3 + 3 0.1659892 1 26 4.4311430 3 + 4 0.1823887 1 27 0.1823887 4 + 5 0.6314634 1 28 1.1922891 4 + 6 1.1403338 1 29 4.6037921 4 + 7 1.1922891 1 30 -0.3984711 5 + 8 4.5180395 1 31 -0.0646315 5 + 9 4.6037921 1 32 0.4315216 5 + 10 5.8266726 1 33 1.1098059 5 + 11 -0.3318316 2 34 1.1235852 5 + 12 -0.0532506 2 35 2.8233498 5 + 13 0.4710424 2 36 4.3529416 5 + 14 1.1132333 2 37 4.3873191 5 + 15 1.1411461 2 38 0.1701796 6 + 16 2.8922508 2 39 1.1534475 6 + 17 4.3614877 2 40 4.5393674 6 + 18 4.4311430 2 41 0.1701796 7 + 19 -0.3318316 3 42 1.1534475 7 + 20 -0.0532506 3 43 4.5393674 7 + 21 0.4710424 3 44 1.1235852 8 + 22 1.1132333 3 45 4.3873191 8 + 23 1.1411461 3 +------------------------------------------------------------------------ + -1.61323123522131 -1.10948251656693 -1.10948251656693 + -0.125294902523466 0.155985961837007 0.158202739337498 + 0.575588253490938 1.06829608441773 1.08766667541518 + 4.42859471728640 4.44048474550924 5.75299528905956 + -7.923860980205734E-002 0.364976668180451 1.09873257467146 + 1.11467127529355 2.73517981111024 4.30877050906475 + 4.33467015887205 -7.923860980205735E-002 0.364976668180448 + 1.09873257467146 1.11467127529355 2.73517981111025 + 4.30877050906477 4.33467015887205 0.158202739337501 + 1.06829608441774 4.42859471728642 -0.467420983718932 + -7.022703303742511E-002 0.409070810947070 1.09677594537598 + 1.10465942346626 2.78686285598767 4.30555574096224 + 4.31844773585305 0.156458931674409 1.08251234654056 + 4.43740196734296 0.156458931674409 1.08251234654056 + 4.43740196734295 1.10465942346626 4.31844773585304 + -1.31265997163877 -0.114631545698753 0.165989248733646 + 0.182388652726221 0.631463443172233 1.14033380737161 + 1.19228908787754 4.51803951863698 4.60379211448186 + 5.82667257230775 -0.331831553246703 -5.325064611962428E-002 + 0.471042409260899 1.11323329693854 1.14114613103631 + 2.89225077456316 4.36148773213623 4.43114303352656 + -0.331831553246702 -5.325064611962426E-002 0.471042409260895 + 1.11323329693854 1.14114613103631 2.89225077456315 + 4.36148773213626 4.43114303352655 0.182388652726223 + 1.19228908787754 4.60379211448188 -0.398471100108689 + -6.463153656302038E-002 0.431521579702778 1.10980591879676 + 1.12358524332930 2.82334975724528 4.35294163492841 + 4.38731905521632 0.170179648996411 1.15344751327799 + 4.53936740348027 0.170179648996411 1.15344751327799 + 4.53936740348026 1.12358524332930 4.38731905521631 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.55 seconds. +--executable xvtran finished with status 0 in 0.58 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52994 + PPPH 14791 + PPHH 1132 + PHPH 803 + PHHH 124 + HHHH 9 + + TOTAL 69853 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 63681 + PPPH 5814 + PPHH 174 + PHPH 174 + PHHH 9 + HHHH 1 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 115208 + PPPH1H 16262 + PPPH2H 5313 + PPHH 768 + PHPH1P 158 + PHPH2P 890 + PHHH1P 23 + PHHH2P 46 + HHHH 3 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -53.884640051986 a.u. + E2(AA) = -0.013209361693 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.060409865380 a.u. + E2(SINGLE) = -0.004064500161 a.u. + E2(TOT) = -0.073619227073 a.u. + Total MP2 energy = -53.962323779219 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 28 8]-0.01595 [ 3 2 21 14]-0.01450 [ 3 1 42 30]-0.01252 +[ 2 1 39 30]-0.01252 [ 3 2 24 17]-0.01027 [ 3 1 21 7]-0.00965 +[ 2 1 14 7]-0.00965 [ 3 2 21 17]-0.00925 [ 3 2 24 14]-0.00925 +[ 3 2 27 8]-0.00879 [ 3 2 28 6]-0.00879 [ 3 2 29 10]-0.00799 +[ 3 2 42 39]-0.00789 [ 2 1 17 7]-0.00780 [ 3 1 24 7]-0.00780 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 329 symmetry allowed elements): 0.0520210670. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.06313 [ 3 1 42 30]-0.02421 [ 2 1 39 30]-0.02421 +[ 3 1 8 19] 0.02332 [ 3 1 28 11]-0.02332 [ 2 1 28 19]-0.02332 +[ 2 1 8 11]-0.02332 [ 1 1 30 32]-0.01768 [ 3 1 21 5]-0.01691 +[ 2 1 14 5]-0.01691 [ 1 1 32 30]-0.01510 [ 1 1 7 5]-0.01505 +[ 1 1 30 31]-0.01505 [ 3 1 41 30]-0.01378 [ 2 1 38 30]-0.01378 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 768 symmetry allowed elements): 0.1284175164. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 32.81 seconds. +--executable xintprc finished with status 0 in 32.85 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.077741215547 a.u. + The total correlation energy is -0.091760514085 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.26746822E-01. + Largest element of DIIS residual : -0.26746822E-01. + The total correlation energy is -0.095679488267 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13477590E-01. + Largest element of DIIS residual : -0.54183391E-02. + The total correlation energy is -0.098088930893 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.31203024E-02. + Largest element of DIIS residual : -0.45421631E-03. + The total correlation energy is -0.098513564136 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.26214665E-03. + Largest element of DIIS residual : -0.71026539E-04. + The total correlation energy is -0.098526223824 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.23612243E-04. + Largest element of DIIS residual : 0.11675324E-04. + The total correlation energy is -0.098523900972 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.59831527E-05. + Largest element of DIIS residual : -0.33978271E-05. + The total correlation energy is -0.098524970628 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.16885777E-05. + Largest element of DIIS residual : -0.11636865E-05. + The total correlation energy is -0.098524934246 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.56168671E-06. + Largest element of DIIS residual : -0.19791583E-06. + The total correlation energy is -0.098524890879 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.10940757E-06. + Largest element of DIIS residual : 0.46490303E-07. + The total correlation energy is -0.098524898662 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.14056536E-07. + Largest element of DIIS residual : 0.69523432E-08. + The total correlation energy is -0.098524901171 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27333591E-08. + Largest element of DIIS residual : 0.28217308E-08. + The total correlation energy is -0.098524901047 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.14866283E-08. + Largest element of DIIS residual : 0.10468019E-08. + The total correlation energy is -0.098524900809 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.57304846E-09. + Largest element of DIIS residual : 0.19902049E-09. + The total correlation energy is -0.098524900730 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11886564E-09. + Largest element of DIIS residual : 0.66504265E-10. + The total correlation energy is -0.098524900717 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.32635930E-10. + Largest element of DIIS residual : 0.19857504E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.098524900719 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01844 [ 1 4 ]-0.01437 [ 1 9 ]-0.01287 +[ 1 5 ] 0.00686 [ 1 11 ] 0.00657 [ 1 12 ]-0.00225 +[ 3 24 ] 0.00086 [ 2 17 ] 0.00086 [ 3 20 ]-0.00060 +[ 2 13 ]-0.00060 [ 3 21 ] 0.00032 [ 2 14 ] 0.00032 +[ 3 22 ]-0.00015 [ 2 15 ]-0.00015 [ 3 25 ] 0.00004 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 23 symmetry allowed elements): 0.0284584260. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 21 14]-0.01802 [ 3 2 28 8]-0.01676 [ 2 1 39 30]-0.01226 +[ 3 1 42 30]-0.01226 [ 2 1 14 7]-0.01171 [ 3 1 21 7]-0.01171 +[ 3 2 24 17]-0.01167 [ 3 2 21 17]-0.01134 [ 3 2 24 14]-0.01134 +[ 3 2 27 8]-0.00913 [ 3 2 28 6]-0.00913 [ 3 2 21 13]-0.00898 +[ 3 2 20 14]-0.00898 [ 2 1 17 7]-0.00895 [ 3 1 24 7]-0.00895 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 329 symmetry allowed elements): 0.0576513584. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ] 0.02760 [ 1 3 ]-0.01722 [ 1 5 ]-0.01334 +[ 1 2 ] 0.01253 [ 1 8 ]-0.01168 [ 1 10 ] 0.00023 +[ 1 9 ] 0.00000 [ 1 7 ]-0.00000 [ 1 4 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 9 symmetry allowed elements): 0.0391166474. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.11839 [ 3 1 42 30]-0.03201 [ 2 1 39 30]-0.03201 +[ 1 1 30 32]-0.03116 [ 3 1 8 19] 0.03043 [ 2 1 28 19]-0.03043 +[ 3 1 28 11]-0.03043 [ 2 1 8 11]-0.03043 [ 1 1 32 30]-0.02796 +[ 1 1 30 31]-0.02716 [ 1 1 31 30]-0.02220 [ 3 1 30 42]-0.02141 +[ 2 1 30 39]-0.02141 [ 3 1 41 30]-0.01961 [ 2 1 38 30]-0.01961 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 768 symmetry allowed elements): 0.1905003268. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.077741215547 -53.962381267533 DIIS + 1 -0.091760514085 -53.976400566070 DIIS + 2 -0.095679488267 -53.980319540253 DIIS + 3 -0.098088930893 -53.982728982879 DIIS + 4 -0.098513564136 -53.983153616122 DIIS + 5 -0.098526223824 -53.983166275809 DIIS + 6 -0.098523900972 -53.983163952957 DIIS + 7 -0.098524970628 -53.983165022614 DIIS + 8 -0.098524934246 -53.983164986232 DIIS + 9 -0.098524890879 -53.983164942865 DIIS + 10 -0.098524898662 -53.983164950648 DIIS + 11 -0.098524901171 -53.983164953157 DIIS + 12 -0.098524901047 -53.983164953033 DIIS + 13 -0.098524900809 -53.983164952795 DIIS + 14 -0.098524900730 -53.983164952715 DIIS + 15 -0.098524900719 -53.983164952705 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000030002649969 + @TRPS2-I, E4ST B 0.000007576809168 + E(CCSD) = -53.983164952705 + E(CCSD(T)) = -53.984885377959 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.51/ 0.27 seconds. +--executable xvcc finished with status 0 in 0.30 seconds (walltime). + The final electronic energy is -53.984885377958648 a.u. + This computation required 34.73 seconds (walltime). diff --git a/N/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSD.txt b/N/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSD.txt new file mode 100644 index 0000000..626c58e --- /dev/null +++ b/N/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSD.txt @@ -0,0 +1,2199 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra385 + Sun 24 Mar 2024 03:46:17 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=30 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV6Z-EMOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 279 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 0.51 seconds. +--executable xjoda finished with status 0 in 0.56 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 22 13 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 246.262000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.187000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 62.6260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.5810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.9260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 16 12 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.14800000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.969600000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.439900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.197800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.603000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 270.142000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 123.465000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 56.4280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 25.7900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.7870000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 10 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 199.920000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 87.1110000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 37.9570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.5390000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 105.346000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.5300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 13.3700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 67.1880000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 52.0500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 1.1714440624 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 2 + : 3.7623155081 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : P + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 9.9907394657 + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.17/ 0.18 SECONDS. + @TWOEL-I, 1840768 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17046861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 9616124 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 42389562 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 70893315. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 261.99/ 262.15 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 262.19/ 262.37 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 262.40 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 28610 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 279 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 59 + 2 40 + 3 40 + 4 28 + 5 40 + 6 28 + 7 28 + 8 16 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 5506270 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 42 MB of main memory. + Initialization and symmetry analysis required 0.002 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -49.150459232294097 0.9411126112D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -51.181584718119083 0.1699284545D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.904236812361944 0.1699265453D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -51.992833913243750 0.1479922568D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -54.037332179824816 0.1479671122D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -54.349460839293151 0.9926968639D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -54.396913471905087 0.6979689297D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -54.395371144140007 0.5352178535D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -54.400861793487039 0.3358800279D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -54.400920133146592 0.2681716360D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -54.400923659826340 0.5306486167D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -54.400923661019227 0.2132131152D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -54.400923661030781 0.2289366165D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -54.400923661031037 0.2305101599D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -54.400923661030966 0.2916975918D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -54.400923661030902 0.1492456456D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -54.400923661030966 0.2145042511D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000002 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -54.400923661031044 0.6934036678D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -15.6725593880 -426.4720223674 Ag Ag (1) + 2 2 -1.1510336942 -31.3212191581 Ag Ag (1) + 3 100 -0.5675890207 -15.4448824560 T1u B3u (3) + 4 168 -0.5675890207 -15.4448824560 T1u B1u (5) + 5 60 -0.5675890207 -15.4448824560 T1u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 101 0.0724430646 1.9712760052 T1u B3u (3) + 7 169 0.0724430646 1.9712760052 T1u B1u (5) + 8 61 0.0724430646 1.9712760052 T1u B2u (2) + 9 3 0.0808860352 2.2010209145 Ag Ag (1) + 10 236 0.2639378837 7.1821149473 Hg B2g (7) + 11 4 0.2639378837 7.1821149473 Hg Ag (1) + 12 208 0.2639378837 7.1821149473 Hg B3g (6) + 13 5 0.2639378837 7.1821149473 Hg Ag (1) + 14 140 0.2639378837 7.1821149473 Hg B1g (4) + 15 102 0.3065095439 8.3405487143 T1u B3u (3) + 16 170 0.3065095439 8.3405487143 T1u B1u (5) + 17 62 0.3065095439 8.3405487143 T1u B2u (2) + 18 6 0.4423436347 12.0367822387 Ag Ag (1) + 19 264 0.6152417768 16.7415798722 u Au (8) + 20 171 0.6152417768 16.7415798722 u B1u (5) + 21 63 0.6152417768 16.7415798722 u B2u (2) + 22 103 0.6152417768 16.7415798722 u B3u (3) + 23 104 0.6152417768 16.7415798722 u B3u (3) + 24 172 0.6152417768 16.7415798722 u B1u (5) + 25 64 0.6152417768 16.7415798722 u B2u (2) + 26 141 0.8015240864 21.8105792188 Hg B1g (4) + 27 237 0.8015240864 21.8105792188 Hg B2g (7) + 28 7 0.8015240864 21.8105792188 Hg Ag (1) + 29 209 0.8015240864 21.8105792188 Hg B3g (6) + 30 8 0.8015240864 21.8105792188 Hg Ag (1) + 31 65 0.9334883879 25.4015104229 T1u B2u (2) + 32 173 0.9334883879 25.4015104229 T1u B1u (5) + 33 105 0.9334883879 25.4015104229 T1u B3u (3) + 34 9 1.5468308049 42.0914060859 Ag Ag (1) + 35 10 1.6288154034 44.3223204301 g Ag (1) + 36 11 1.6288154034 44.3223204301 g Ag (1) + 37 210 1.6288154034 44.3223204301 g B3g (6) + 38 142 1.6288154034 44.3223204301 g B1g (4) + 39 12 1.6288154034 44.3223204301 g Ag (1) + 40 238 1.6288154034 44.3223204301 g B2g (7) + 41 211 1.6288154034 44.3223204301 g B3g (6) + 42 143 1.6288154034 44.3223204301 g B1g (4) + 43 239 1.6288154034 44.3223204301 g B2g (7) + 44 265 1.7956849461 48.8630715349 u Au (8) + 45 174 1.7956849461 48.8630715349 u B1u (5) + 46 175 1.7956849461 48.8630715349 u B1u (5) + 47 106 1.7956849461 48.8630715349 u B3u (3) + 48 66 1.7956849461 48.8630715349 u B2u (2) + 49 107 1.7956849461 48.8630715349 u B3u (3) + 50 67 1.7956849461 48.8630715349 u B2u (2) + 51 144 1.9851763946 54.0193959905 Hg B1g (4) + 52 13 1.9851763946 54.0193959905 Hg Ag (1) + 53 212 1.9851763946 54.0193959905 Hg B3g (6) + 54 14 1.9851763946 54.0193959905 Hg Ag (1) + 55 240 1.9851763946 54.0193959905 Hg B2g (7) + 56 108 2.4451629957 66.5362677525 T1u B3u (3) + 57 68 2.4451629957 66.5362677525 T1u B2u (2) + 58 176 2.4451629957 66.5362677525 T1u B1u (5) + 59 177 3.4446131268 93.7326884585 B1u (5) + 60 109 3.4446131268 93.7326884585 B3u (3) + 61 69 3.4446131268 93.7326884585 B2u (2) + 62 266 3.4446131268 93.7326884585 Au (8) + 63 70 3.4446131268 93.7326884585 B2u (2) + 64 178 3.4446131268 93.7326884585 B1u (5) + 65 110 3.4446131268 93.7326884585 B3u (3) + 66 71 3.4446131268 93.7326884585 B2u (2) + 67 111 3.4446131268 93.7326884585 B3u (3) + 68 179 3.4446131268 93.7326884585 B1u (5) + 69 267 3.4446131268 93.7326884585 Au (8) + 70 268 4.2079948509 114.5053612332 u Au (8) + 71 180 4.2079948509 114.5053612333 u B1u (5) + 72 72 4.2079948509 114.5053612333 u B2u (2) + 73 112 4.2079948509 114.5053612333 u B3u (3) + 74 181 4.2079948509 114.5053612333 u B1u (5) + 75 113 4.2079948509 114.5053612333 u B3u (3) + 76 73 4.2079948509 114.5053612333 u B2u (2) + 77 241 4.3388037276 118.0648517281 g B2g (7) + 78 15 4.3388037276 118.0648517281 g Ag (1) + 79 213 4.3388037276 118.0648517281 g B3g (6) + 80 16 4.3388037276 118.0648517281 g Ag (1) + 81 242 4.3388037276 118.0648517281 g B2g (7) + 82 17 4.3388037276 118.0648517281 g Ag (1) + 83 214 4.3388037276 118.0648517281 g B3g (6) + 84 145 4.3388037276 118.0648517281 g B1g (4) + 85 146 4.3388037276 118.0648517281 g B1g (4) + 86 18 4.6052176704 125.3143436689 Ag Ag (1) + 87 19 4.7238830623 128.5433931453 Hg Ag (1) + 88 20 4.7238830623 128.5433931453 Hg Ag (1) + 89 147 4.7238830623 128.5433931453 Hg B1g (4) + 90 215 4.7238830623 128.5433931453 Hg B3g (6) + 91 243 4.7238830623 128.5433931453 Hg B2g (7) + 92 114 5.9937553444 163.0983746831 T1u B3u (3) + 93 74 5.9937553444 163.0983746831 T1u B2u (2) + 94 182 5.9937553444 163.0983746831 T1u B1u (5) + 95 21 7.2023350675 195.9855008963 XXXX XXXX (1) + 96 244 7.2023350675 195.9855008963 XXXX XXXX (7) + 97 148 7.2023350675 195.9855008963 XXXX XXXX (4) + 98 245 7.2023350675 195.9855008963 XXXX XXXX (7) + 99 216 7.2023350675 195.9855008963 XXXX XXXX (6) + 100 22 7.2023350675 195.9855008963 XXXX XXXX (1) + 101 23 7.2023350675 195.9855008963 XXXX XXXX (1) + 102 149 7.2023350675 195.9855008963 XXXX XXXX (4) + 103 217 7.2023350675 195.9855008963 XXXX XXXX (6) + 104 24 7.2023350675 195.9855008963 XXXX XXXX (1) + 105 218 7.2023350675 195.9855008963 XXXX XXXX (6) + 106 150 7.2023350675 195.9855008963 XXXX XXXX (4) + 107 246 7.2023350675 195.9855008963 XXXX XXXX (7) + 108 75 8.3581974545 227.4381154672 B2u (2) + 109 183 8.3581974545 227.4381154672 B1u (5) + 110 115 8.3581974545 227.4381154672 B3u (3) + 111 76 8.3581974545 227.4381154672 B2u (2) + 112 116 8.3581974545 227.4381154672 B3u (3) + 113 184 8.3581974545 227.4381154672 B1u (5) + 114 117 8.3581974545 227.4381154672 B3u (3) + 115 269 8.3581974545 227.4381154672 Au (8) + 116 77 8.3581974545 227.4381154672 B2u (2) + 117 185 8.3581974545 227.4381154672 B1u (5) + 118 270 8.3581974545 227.4381154672 Au (8) + 119 271 9.2845150621 252.6444990366 u Au (8) + 120 78 9.2845150621 252.6444990366 u B2u (2) + 121 186 9.2845150621 252.6444990366 u B1u (5) + 122 118 9.2845150621 252.6444990366 u B3u (3) + 123 79 9.2845150621 252.6444990366 u B2u (2) + 124 187 9.2845150621 252.6444990366 u B1u (5) + 125 119 9.2845150621 252.6444990366 u B3u (3) + 126 247 10.1733638348 276.8313037772 g B2g (7) + 127 248 10.1733638348 276.8313037772 g B2g (7) + 128 25 10.1733638348 276.8313037772 g Ag (1) + 129 26 10.1733638348 276.8313037772 g Ag (1) + 130 151 10.1733638348 276.8313037772 g B1g (4) + 131 219 10.1733638348 276.8313037772 g B3g (6) + 132 27 10.1733638348 276.8313037772 g Ag (1) + 133 152 10.1733638348 276.8313037772 g B1g (4) + 134 220 10.1733638348 276.8313037772 g B3g (6) + 135 28 11.1809988747 304.2504471747 Hg Ag (1) + 136 221 11.1809988747 304.2504471747 Hg B3g (6) + 137 29 11.1809988747 304.2504471747 Hg Ag (1) + 138 153 11.1809988747 304.2504471748 Hg B1g (4) + 139 249 11.1809988747 304.2504471748 Hg B2g (7) + 140 30 13.0284098434 354.5210553420 Ag Ag (1) + 141 188 14.5488706519 395.8948973450 T1u B1u (5) + 142 80 14.5488706519 395.8948973450 T1u B2u (2) + 143 120 14.5488706519 395.8948973450 T1u B3u (3) + 144 250 17.2976278722 470.6923839419 XXXX XXXX (7) + 145 31 17.2976278722 470.6923839419 XXXX XXXX (1) + 146 251 17.2976278722 470.6923839419 XXXX XXXX (7) + 147 32 17.2976278722 470.6923839419 XXXX XXXX (1) + 148 222 17.2976278722 470.6923839419 XXXX XXXX (6) + 149 33 17.2976278722 470.6923839419 XXXX XXXX (1) + 150 252 17.2976278722 470.6923839419 XXXX XXXX (7) + 151 154 17.2976278722 470.6923839419 XXXX XXXX (4) + 152 34 17.2976278722 470.6923839419 XXXX XXXX (1) + 153 223 17.2976278722 470.6923839419 XXXX XXXX (6) + 154 155 17.2976278722 470.6923839419 XXXX XXXX (4) + 155 224 17.2976278722 470.6923839419 XXXX XXXX (6) + 156 156 17.2976278722 470.6923839419 XXXX XXXX (4) + 157 81 20.2081810504 549.8925623793 B2u (2) + 158 82 20.2081810504 549.8925623793 B2u (2) + 159 121 20.2081810504 549.8925623793 B3u (3) + 160 122 20.2081810504 549.8925623793 B3u (3) + 161 189 20.2081810504 549.8925623793 B1u (5) + 162 83 20.2081810504 549.8925623793 B2u (2) + 163 190 20.2081810504 549.8925623793 B1u (5) + 164 123 20.2081810504 549.8925623793 B3u (3) + 165 272 20.2081810504 549.8925623793 Au (8) + 166 191 20.2081810504 549.8925623793 B1u (5) + 167 273 20.2081810504 549.8925623793 Au (8) + 168 192 20.6536028334 562.0131052911 u B1u (5) + 169 124 20.6536028334 562.0131052911 u B3u (3) + 170 84 20.6536028334 562.0131052911 u B2u (2) + 171 125 20.6536028334 562.0131052911 u B3u (3) + 172 193 20.6536028334 562.0131052911 u B1u (5) + 173 85 20.6536028334 562.0131052911 u B2u (2) + 174 274 20.6536028334 562.0131052911 u Au (8) + 175 35 23.8625082638 649.3318612507 g Ag (1) + 176 253 23.8625082638 649.3318612507 g B2g (7) + 177 254 23.8625082638 649.3318612507 g B2g (7) + 178 36 23.8625082638 649.3318612507 g Ag (1) + 179 225 23.8625082638 649.3318612507 g B3g (6) + 180 157 23.8625082638 649.3318612507 g B1g (4) + 181 37 23.8625082638 649.3318612507 g Ag (1) + 182 158 23.8625082638 649.3318612507 g B1g (4) + 183 226 23.8625082638 649.3318612507 g B3g (6) + 184 38 26.8075943338 729.4717274488 Hg Ag (1) + 185 255 26.8075943338 729.4717274488 Hg B2g (7) + 186 227 26.8075943338 729.4717274488 Hg B3g (6) + 187 39 26.8075943338 729.4717274488 Hg Ag (1) + 188 159 26.8075943338 729.4717274488 Hg B1g (4) + 189 40 34.7885351508 946.6441679132 Ag Ag (1) + 190 194 35.8756982046 976.2273785881 T1u B1u (5) + 191 126 35.8756982046 976.2273785881 T1u B3u (3) + 192 86 35.8756982046 976.2273785881 T1u B2u (2) + 193 87 59.0669343508 1607.2929968832 u B2u (2) + 194 127 59.0669343508 1607.2929968832 u B3u (3) + 195 195 59.0669343508 1607.2929968832 u B3u (5) + 196 128 59.0669343508 1607.2929968832 u B1u (3) + 197 88 59.0669343508 1607.2929968832 u B2u (2) + 198 275 59.0669343508 1607.2929968832 u Au (8) + 199 196 59.0669343508 1607.2929968832 u B1u (5) + 200 41 65.9992111243 1795.9298380010 Hg Ag (1) + 201 228 65.9992111243 1795.9298380010 Hg B3g (6) + 202 42 65.9992111243 1795.9298380010 Hg Ag (1) + 203 256 65.9992111243 1795.9298380010 Hg B2g (7) + 204 160 65.9992111243 1795.9298380010 Hg B1g (4) + 205 43 85.7518582889 2333.4266931621 Ag Ag (1) + 206 129 87.4678172352 2380.1203099490 T1u B3u (3) + 207 89 87.4678172352 2380.1203099490 T1u B2u (2) + 208 197 87.4678172352 2380.1203099490 T1u B1u (5) + 209 257 103.0820977379 2805.0064832216 g B2g (7) + 210 258 103.0820977379 2805.0064832216 g B2g (7) + 211 229 103.0820977379 2805.0064832216 g B3g (6) + 212 161 103.0820977379 2805.0064832216 g B1g (4) + 213 230 103.0820977379 2805.0064832216 g B3g (6) + 214 162 103.0820977379 2805.0064832216 g B1g (4) + 215 44 103.0820977379 2805.0064832216 g Ag (1) + 216 45 103.0820977379 2805.0064832216 g Ag (1) + 217 46 103.0820977379 2805.0064832216 g Ag (1) + 218 47 161.7520242799 4401.4963484070 Hg Ag (1) + 219 231 161.7520242799 4401.4963484070 Hg B3g (6) + 220 48 161.7520242799 4401.4963484070 Hg Ag (1) + 221 163 161.7520242799 4401.4963484070 Hg B1g (4) + 222 259 161.7520242799 4401.4963484070 Hg B2g (7) + 223 130 176.6599248176 4807.1609456263 u B3u (3) + 224 198 176.6599248176 4807.1609456263 u B1u (5) + 225 90 176.6599248176 4807.1609456263 u B2u (2) + 226 276 176.6599248176 4807.1609456263 u Au (8) + 227 91 176.6599248176 4807.1609456263 u B2u (2) + 228 199 176.6599248176 4807.1609456263 u B1u (5) + 229 131 176.6599248176 4807.1609456263 u B3u (3) + 230 49 197.0616009741 5362.3187775252 Ag Ag (1) + 231 132 207.4953550196 5646.2356591566 T1u B3u (3) + 232 92 207.4953550196 5646.2356591566 T1u B2u (2) + 233 200 207.4953550196 5646.2356591566 T1u B1u (5) + 234 93 320.6312954607 8724.8211108186 B2u (2) + 235 201 320.6312954607 8724.8211108187 B1u (5) + 236 277 320.6312954607 8724.8211108187 Au (8) + 237 202 320.6312954607 8724.8211108187 B1u (5) + 238 94 320.6312954607 8724.8211108187 B2u (2) + 239 278 320.6312954607 8724.8211108187 Au (8) + 240 203 320.6312954607 8724.8211108187 B1u (5) + 241 133 320.6312954607 8724.8211108187 B3u (3) + 242 134 320.6312954607 8724.8211108187 B3u (3) + 243 135 320.6312954607 8724.8211108188 B3u (3) + 244 95 320.6312954607 8724.8211108188 B2u (2) + 245 260 374.4280734274 10188.7058617568 g B2g (7) + 246 232 374.4280734274 10188.7058617568 g Ag (6) + 247 50 374.4280734274 10188.7058617568 g B3g (1) + 248 51 374.4280734274 10188.7058617568 g Ag (1) + 249 164 374.4280734274 10188.7058617568 g B1g (4) + 250 261 374.4280734274 10188.7058617568 g B2g (7) + 251 233 374.4280734274 10188.7058617568 g B3g (6) + 252 165 374.4280734274 10188.7058617568 g B1g (4) + 253 52 374.4280734274 10188.7058617569 g Ag (1) + 254 234 393.7242318880 10713.7810277740 Hg B3g (6) + 255 166 393.7242318880 10713.7810277740 Hg B1g (4) + 256 53 393.7242318880 10713.7810277741 Hg Ag (1) + 257 262 393.7242318880 10713.7810277741 Hg B2g (7) + 258 54 393.7242318880 10713.7810277741 Hg Ag (1) + 259 55 438.1879444955 11923.7001589262 Ag Ag (1) + 260 136 489.2948022948 13314.3884608721 T1u B3u (3) + 261 96 489.2948022948 13314.3884608722 T1u B2u (2) + 262 204 489.2948022948 13314.3884608722 T1u B1u (5) + 263 97 531.7445822364 14469.5056981088 u B2u (2) + 264 205 531.7445822364 14469.5056981088 u B1u (5) + 265 279 531.7445822365 14469.5056981089 u Au (8) + 266 137 531.7445822365 14469.5056981089 u B3u (3) + 267 98 531.7445822365 14469.5056981089 u B2u (2) + 268 138 531.7445822365 14469.5056981090 u B3u (3) + 269 206 531.7445822365 14469.5056981090 u B1u (5) + 270 56 982.5086725640 26735.4201829630 Ag Ag (1) + 271 263 984.0931262682 26778.5353601892 Hg B1g (7) + 272 167 984.0931262682 26778.5353601892 Hg B2g (4) + 273 235 984.0931262682 26778.5353601892 Hg B3g (6) + 274 57 984.0931262682 26778.5353601892 Hg Ag (1) + 275 58 984.0931262682 26778.5353601893 Hg Ag (1) + 276 139 1181.0871584684 32139.0154979012 T1u B3u (3) + 277 99 1181.0871584684 32139.0154979013 T1u B2u (2) + 278 207 1181.0871584684 32139.0154979013 T1u B1u (5) + 279 59 3155.7921031328 85873.4688490390 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -15.5858558226 -424.1126984059 Ag Ag (1) + 2 2 -0.7393228563 -20.1179976980 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 168 0.0567058499 1.5430446235 T1u B1u (5) + 4 60 0.0567058499 1.5430446235 T1u B2u (2) + 5 100 0.0567058499 1.5430446235 T1u B3u (3) + 6 3 0.0901375056 2.4527662230 Ag Ag (1) + 7 101 0.1439584295 3.9173080200 T1u B3u (3) + 8 61 0.1439584295 3.9173080200 T1u B2u (2) + 9 169 0.1439584295 3.9173080200 T1u B1u (5) + 10 208 0.2718191213 7.3965743251 Hg B3g (6) + 11 4 0.2718191213 7.3965743251 Hg Ag (1) + 12 236 0.2718191213 7.3965743251 Hg B2g (7) + 13 5 0.2718191213 7.3965743251 Hg Ag (1) + 14 140 0.2718191213 7.3965743251 Hg B1g (4) + 15 102 0.3902505228 10.6192565975 T1u B3u (3) + 16 62 0.3902505228 10.6192565975 T1u B2u (2) + 17 170 0.3902505228 10.6192565975 T1u B1u (5) + 18 6 0.4814540839 13.1010316665 Ag Ag (1) + 19 63 0.6206892708 16.8898137188 u B2u (2) + 20 171 0.6206892708 16.8898137188 u B1u (5) + 21 264 0.6206892708 16.8898137188 u Au (8) + 22 103 0.6206892708 16.8898137188 u B3u (3) + 23 172 0.6206892708 16.8898137188 u B1u (5) + 24 64 0.6206892708 16.8898137188 u B2u (2) + 25 104 0.6206892708 16.8898137188 u B3u (3) + 26 7 0.8623252728 23.4650636140 Hg Ag (1) + 27 237 0.8623252728 23.4650636140 Hg B2g (7) + 28 209 0.8623252728 23.4650636140 Hg B3g (6) + 29 8 0.8623252728 23.4650636140 Hg Ag (1) + 30 141 0.8623252728 23.4650636140 Hg B1g (4) + 31 173 1.0390153012 28.2730437187 T1u B1u (5) + 32 65 1.0390153012 28.2730437187 T1u B2u (2) + 33 105 1.0390153012 28.2730437187 T1u B3u (3) + 34 9 1.6213182019 44.1183112042 Ag Ag (1) + 35 10 1.6390834908 44.6017292937 g Ag (1) + 36 11 1.6390834908 44.6017292937 g Ag (1) + 37 142 1.6390834908 44.6017292937 g B1g (4) + 38 12 1.6390834908 44.6017292937 g Ag (1) + 39 143 1.6390834908 44.6017292937 g B1g (4) + 40 210 1.6390834908 44.6017292937 g B3g (6) + 41 238 1.6390834908 44.6017292937 g B2g (7) + 42 211 1.6390834908 44.6017292937 g B3g (6) + 43 239 1.6390834908 44.6017292937 g B2g (7) + 44 265 1.8300851295 49.7991481137 u Au (8) + 45 174 1.8300851295 49.7991481137 u B1u (5) + 46 66 1.8300851295 49.7991481137 u B2u (2) + 47 175 1.8300851295 49.7991481137 u B1u (5) + 48 106 1.8300851295 49.7991481137 u B3u (3) + 49 67 1.8300851295 49.7991481137 u B2u (2) + 50 107 1.8300851295 49.7991481137 u B3u (3) + 51 13 2.1055548102 57.2950592097 Hg Ag (1) + 52 212 2.1055548102 57.2950592097 Hg B3g (6) + 53 14 2.1055548102 57.2950592097 Hg Ag (1) + 54 240 2.1055548102 57.2950592097 Hg B2g (7) + 55 144 2.1055548102 57.2950592097 Hg B1g (4) + 56 176 2.5539363843 69.4961421326 T1u B1u (5) + 57 108 2.5539363843 69.4961421326 T1u B3u (3) + 58 68 2.5539363843 69.4961421326 T1u B2u (2) + 59 109 3.4583063466 94.1052999121 B3u (3) + 60 69 3.4583063466 94.1052999121 B2u (2) + 61 177 3.4583063466 94.1052999121 B1u (5) + 62 178 3.4583063466 94.1052999121 B1u (5) + 63 70 3.4583063466 94.1052999121 B2u (2) + 64 110 3.4583063466 94.1052999121 B3u (3) + 65 179 3.4583063466 94.1052999121 B1u (5) + 66 71 3.4583063466 94.1052999121 B2u (2) + 67 266 3.4583063466 94.1052999121 Au (8) + 68 267 3.4583063466 94.1052999121 Au (8) + 69 111 3.4583063466 94.1052999121 B3u (3) + 70 180 4.2758622384 116.3521267342 u B1u (5) + 71 268 4.2758622384 116.3521267342 u Au (8) + 72 72 4.2758622384 116.3521267342 u B2u (2) + 73 112 4.2758622384 116.3521267342 u B3u (3) + 74 113 4.2758622384 116.3521267342 u B3u (3) + 75 73 4.2758622384 116.3521267342 u B2u (2) + 76 181 4.2758622384 116.3521267342 u B1u (5) + 77 15 4.3747993317 119.0443419130 g Ag (1) + 78 213 4.3747993317 119.0443419130 g B3g (6) + 79 241 4.3747993317 119.0443419130 g B2g (7) + 80 145 4.3747993317 119.0443419130 g B1g (4) + 81 16 4.3747993317 119.0443419130 g Ag (1) + 82 146 4.3747993317 119.0443419130 g B1g (4) + 83 242 4.3747993317 119.0443419130 g B2g (7) + 84 17 4.3747993317 119.0443419130 g Ag (1) + 85 214 4.3747993317 119.0443419130 g B3g (6) + 86 18 4.6903540431 127.6310221493 Ag Ag (1) + 87 19 4.8478725207 131.9173178353 Hg Ag (1) + 88 20 4.8478725207 131.9173178353 Hg Ag (1) + 89 215 4.8478725207 131.9173178353 Hg B3g (6) + 90 147 4.8478725207 131.9173178353 Hg B1g (4) + 91 243 4.8478725207 131.9173178353 Hg B2g (7) + 92 74 6.0865386754 165.6231374764 T1u B2u (2) + 93 114 6.0865386754 165.6231374764 T1u B3u (3) + 94 182 6.0865386754 165.6231374764 T1u B1u (5) + 95 21 7.2208733108 196.4899521428 XXXX XXXX (1) + 96 148 7.2208733108 196.4899521428 XXXX XXXX (4) + 97 244 7.2208733108 196.4899521428 XXXX XXXX (7) + 98 216 7.2208733108 196.4899521428 XXXX XXXX (6) + 99 22 7.2208733108 196.4899521428 XXXX XXXX (1) + 100 245 7.2208733108 196.4899521428 XXXX XXXX (7) + 101 23 7.2208733108 196.4899521428 XXXX XXXX (1) + 102 149 7.2208733108 196.4899521428 XXXX XXXX (4) + 103 217 7.2208733108 196.4899521428 XXXX XXXX (6) + 104 218 7.2208733108 196.4899521428 XXXX XXXX (6) + 105 24 7.2208733108 196.4899521428 XXXX XXXX (1) + 106 150 7.2208733108 196.4899521428 XXXX XXXX (4) + 107 246 7.2208733108 196.4899521428 XXXX XXXX (7) + 108 75 8.3908451462 228.3265043230 B2u (2) + 109 183 8.3908451462 228.3265043230 B1u (5) + 110 76 8.3908451462 228.3265043230 B2u (2) + 111 115 8.3908451462 228.3265043230 B3u (3) + 112 184 8.3908451462 228.3265043230 B1u (5) + 113 116 8.3908451462 228.3265043230 B3u (3) + 114 77 8.3908451462 228.3265043231 B2u (2) + 115 185 8.3908451462 228.3265043231 B1u (5) + 116 117 8.3908451462 228.3265043231 B3u (3) + 117 269 8.3908451462 228.3265043231 Au (8) + 118 270 8.3908451462 228.3265043231 Au (8) + 119 271 9.3619357521 254.7512231165 u Au (8) + 120 186 9.3619357521 254.7512231166 u B1u (5) + 121 78 9.3619357521 254.7512231166 u B2u (2) + 122 118 9.3619357521 254.7512231166 u B3u (3) + 123 79 9.3619357521 254.7512231166 u B2u (2) + 124 119 9.3619357521 254.7512231166 u B3u (3) + 125 187 9.3619357521 254.7512231166 u B1u (5) + 126 247 10.2293727766 278.3553845659 g B2g (7) + 127 248 10.2293727766 278.3553845659 g B2g (7) + 128 25 10.2293727766 278.3553845659 g Ag (1) + 129 26 10.2293727766 278.3553845659 g Ag (1) + 130 219 10.2293727766 278.3553845659 g B3g (6) + 131 151 10.2293727766 278.3553845659 g B1g (4) + 132 27 10.2293727766 278.3553845659 g Ag (1) + 133 220 10.2293727766 278.3553845659 g B3g (6) + 134 152 10.2293727766 278.3553845659 g B1g (4) + 135 28 11.2743241325 306.7899565450 Hg Ag (1) + 136 221 11.2743241325 306.7899565450 Hg B3g (6) + 137 29 11.2743241325 306.7899565450 Hg Ag (1) + 138 153 11.2743241325 306.7899565450 Hg B1g (4) + 139 249 11.2743241325 306.7899565450 Hg B2g (7) + 140 30 13.0944646996 356.3184993591 Ag Ag (1) + 141 188 14.6152179959 397.7003003614 T1u B1u (5) + 142 80 14.6152179959 397.7003003614 T1u B2u (2) + 143 120 14.6152179959 397.7003003614 T1u B3u (3) + 144 250 17.3299083271 471.5707797759 XXXX XXXX (7) + 145 31 17.3299083271 471.5707797759 XXXX XXXX (1) + 146 222 17.3299083271 471.5707797759 XXXX XXXX (6) + 147 251 17.3299083271 471.5707797759 XXXX XXXX (7) + 148 32 17.3299083271 471.5707797759 XXXX XXXX (1) + 149 154 17.3299083271 471.5707797759 XXXX XXXX (4) + 150 223 17.3299083271 471.5707797759 XXXX XXXX (6) + 151 33 17.3299083271 471.5707797759 XXXX XXXX (1) + 152 224 17.3299083271 471.5707797759 XXXX XXXX (6) + 153 252 17.3299083271 471.5707797759 XXXX XXXX (7) + 154 155 17.3299083271 471.5707797759 XXXX XXXX (4) + 155 156 17.3299083271 471.5707797759 XXXX XXXX (4) + 156 34 17.3299083271 471.5707797759 XXXX XXXX (1) + 157 121 20.2533884141 551.1227172850 B3u (3) + 158 81 20.2533884141 551.1227172850 B2u (2) + 159 82 20.2533884141 551.1227172850 B2u (2) + 160 122 20.2533884141 551.1227172850 B3u (3) + 161 189 20.2533884141 551.1227172850 B1u (5) + 162 190 20.2533884141 551.1227172850 B1u (5) + 163 83 20.2533884141 551.1227172850 B2u (2) + 164 272 20.2533884141 551.1227172850 Au (8) + 165 123 20.2533884141 551.1227172850 B3u (3) + 166 191 20.2533884141 551.1227172850 B1u (5) + 167 273 20.2533884141 551.1227172850 Au (8) + 168 192 20.7174789811 563.7512636361 u B1u (5) + 169 124 20.7174789811 563.7512636361 u B3u (3) + 170 84 20.7174789811 563.7512636361 u B2u (2) + 171 274 20.7174789811 563.7512636361 u Au (8) + 172 193 20.7174789811 563.7512636361 u B1u (5) + 173 125 20.7174789811 563.7512636361 u B3u (3) + 174 85 20.7174789811 563.7512636361 u B2u (2) + 175 35 23.9164781235 650.8004557961 g Ag (1) + 176 253 23.9164781235 650.8004557961 g B2g (7) + 177 254 23.9164781235 650.8004557961 g B2g (7) + 178 36 23.9164781235 650.8004557961 g Ag (1) + 179 225 23.9164781235 650.8004557961 g B3g (6) + 180 157 23.9164781235 650.8004557961 g B1g (4) + 181 37 23.9164781235 650.8004557961 g Ag (1) + 182 226 23.9164781235 650.8004557961 g B3g (6) + 183 158 23.9164781235 650.8004557961 g B1g (4) + 184 38 26.8640071810 731.0067990619 Hg Ag (1) + 185 255 26.8640071810 731.0067990619 Hg B2g (7) + 186 39 26.8640071810 731.0067990619 Hg Ag (1) + 187 159 26.8640071810 731.0067990619 Hg B1g (4) + 188 227 26.8640071810 731.0067990619 Hg B3g (6) + 189 40 34.8261915544 947.6688507478 Ag Ag (1) + 190 194 35.9140834345 977.2718937953 T1u B1u (5) + 191 86 35.9140834345 977.2718937953 T1u B2u (2) + 192 126 35.9140834345 977.2718937953 T1u B3u (3) + 193 87 59.1014237672 1608.2315016160 u B2u (2) + 194 127 59.1014237672 1608.2315016160 u B3u (3) + 195 195 59.1014237672 1608.2315016160 u B1u (5) + 196 128 59.1014237672 1608.2315016160 u B3u (3) + 197 196 59.1014237672 1608.2315016161 u B1u (5) + 198 275 59.1014237672 1608.2315016161 u Au (8) + 199 88 59.1014237672 1608.2315016161 u B2u (2) + 200 228 66.0267364680 1796.6788406806 Hg B3g (6) + 201 41 66.0267364680 1796.6788406806 Hg Ag (1) + 202 160 66.0267364680 1796.6788406806 Hg B1g (4) + 203 256 66.0267364680 1796.6788406806 Hg B2g (7) + 204 42 66.0267364680 1796.6788406806 Hg Ag (1) + 205 43 85.7700123841 2333.9206912052 Ag Ag (1) + 206 129 87.4861691061 2380.6196897439 T1u B3u (3) + 207 197 87.4861691061 2380.6196897439 T1u B1u (5) + 208 89 87.4861691061 2380.6196897439 T1u B2u (2) + 209 257 103.1052062285 2805.6352972209 g B2g (7) + 210 258 103.1052062285 2805.6352972209 g B2g (7) + 211 161 103.1052062285 2805.6352972209 g B1g (4) + 212 229 103.1052062285 2805.6352972209 g B3g (6) + 213 230 103.1052062285 2805.6352972209 g B3g (6) + 214 162 103.1052062285 2805.6352972210 g B1g (4) + 215 44 103.1052062285 2805.6352972210 g Ag (1) + 216 45 103.1052062285 2805.6352972210 g Ag (1) + 217 46 103.1052062285 2805.6352972210 g Ag (1) + 218 47 161.7632863504 4401.8028049243 Hg Ag (1) + 219 231 161.7632863504 4401.8028049243 Hg B3g (6) + 220 48 161.7632863504 4401.8028049243 Hg Ag (1) + 221 163 161.7632863504 4401.8028049243 Hg B1g (4) + 222 259 161.7632863504 4401.8028049243 Hg B2g (7) + 223 130 176.6715134974 4807.4762896355 u B3u (3) + 224 198 176.6715134974 4807.4762896355 u B1u (5) + 225 276 176.6715134974 4807.4762896355 u Au (8) + 226 90 176.6715134974 4807.4762896355 u B2u (2) + 227 91 176.6715134974 4807.4762896356 u B2u (2) + 228 199 176.6715134974 4807.4762896356 u B1u (5) + 229 131 176.6715134974 4807.4762896356 u B3u (3) + 230 49 197.0696425114 5362.5375988796 Ag Ag (1) + 231 132 207.5030327064 5646.4445796372 T1u B3u (3) + 232 92 207.5030327064 5646.4445796372 T1u B2u (2) + 233 200 207.5030327064 5646.4445796373 T1u B1u (5) + 234 93 320.6383848238 8725.0140221972 B2u (2) + 235 201 320.6383848238 8725.0140221972 B1u (5) + 236 202 320.6383848238 8725.0140221973 B1u (5) + 237 277 320.6383848238 8725.0140221973 Au (8) + 238 94 320.6383848238 8725.0140221973 B2u (2) + 239 203 320.6383848238 8725.0140221973 B1u (5) + 240 278 320.6383848238 8725.0140221973 Au (8) + 241 133 320.6383848238 8725.0140221973 B3u (3) + 242 134 320.6383848238 8725.0140221974 B3u (3) + 243 135 320.6383848238 8725.0140221974 B3u (3) + 244 95 320.6383848238 8725.0140221974 B2u (2) + 245 50 374.4333627477 10188.8497914797 g Ag (1) + 246 232 374.4333627477 10188.8497914797 g B3g (6) + 247 260 374.4333627477 10188.8497914797 g B2g (7) + 248 51 374.4333627477 10188.8497914797 g Ag (1) + 249 164 374.4333627477 10188.8497914797 g B1g (4) + 250 233 374.4333627477 10188.8497914797 g B3g (6) + 251 261 374.4333627477 10188.8497914798 g B2g (7) + 252 165 374.4333627477 10188.8497914798 g B1g (4) + 253 52 374.4333627477 10188.8497914798 g Ag (1) + 254 234 393.7282574616 10713.8905692003 Hg B3g (6) + 255 53 393.7282574616 10713.8905692003 Hg Ag (1) + 256 166 393.7282574616 10713.8905692004 Hg B1g (4) + 257 262 393.7282574616 10713.8905692004 Hg B2g (7) + 258 54 393.7282574616 10713.8905692005 Hg Ag (1) + 259 55 438.1912390623 11923.7898086463 Ag Ag (1) + 260 136 489.2976611205 13314.4662534734 T1u B3u (3) + 261 96 489.2976611205 13314.4662534735 T1u B2u (2) + 262 204 489.2976611205 13314.4662534735 T1u B1u (5) + 263 205 531.7475510376 14469.5864832939 u B1u (5) + 264 97 531.7475510376 14469.5864832939 u B2u (2) + 265 137 531.7475510376 14469.5864832940 u B3u (3) + 266 279 531.7475510376 14469.5864832940 u Au (8) + 267 98 531.7475510376 14469.5864832940 u B2u (2) + 268 138 531.7475510376 14469.5864832941 u B3u (3) + 269 206 531.7475510376 14469.5864832941 u B1u (5) + 270 56 982.5098820373 26735.4530944053 Ag Ag (1) + 271 57 984.0943438518 26778.5684923215 Hg Ag (1) + 272 263 984.0943438518 26778.5684923215 Hg B2g (7) + 273 167 984.0943438518 26778.5684923215 Hg B1g (4) + 274 235 984.0943438518 26778.5684923215 Hg B3g (6) + 275 58 984.0943438518 26778.5684923216 Hg Ag (1) + 276 139 1181.0880832856 32139.0406634543 T1u B3u (3) + 277 99 1181.0880832856 32139.0406634543 T1u B2u (2) + 278 207 1181.0880832856 32139.0406634544 T1u B1u (5) + 279 59 3155.7924197972 85873.4774659165 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 10.99/ 11.05 seconds. +--executable xvscf finished with status 0 in 11.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 28610 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 1840768 AO integrals were read. + 2834344 MO integrals (Spin case AAAA) were written to HF2AA. + 2834344 MO integrals (Spin case BBBB) were written to HF2BB. + 5663104 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 9616124 AO integrals were read. + 12758976 MO integrals (Spin case AAAA) were written to HF2AA. + 12758976 MO integrals (Spin case BBBB) were written to HF2BB. + 25517952 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17046861 AO integrals were read. + 24232600 MO integrals (Spin case AAAA) were written to HF2AA. + 24232602 MO integrals (Spin case BBBB) were written to HF2BB. + 48431728 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 42389562 AO integrals were read. + 56067263 MO integrals (Spin case AAAA) were written to HF2AA. + 56067264 MO integrals (Spin case BBBB) were written to HF2BB. + 112134526 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -15.6725594 1 141 0.2639379 4 + 2 -1.1510337 1 142 0.8015241 4 + 3 -0.5675890 2 143 1.6288154 4 + 4 -0.5675890 3 144 1.6288154 4 + 5 -0.5675890 5 145 1.9851764 4 + 6 0.0808860 1 146 4.3388037 4 + 7 0.2639379 1 147 4.3388037 4 + 8 0.2639379 1 148 4.7238831 4 + 9 0.4423436 1 149 7.2023351 4 + 10 0.8015241 1 150 7.2023351 4 + 11 0.8015241 1 151 7.2023351 4 + 12 1.5468308 1 152 10.1733638 4 + 13 1.6288154 1 153 10.1733638 4 + 14 1.6288154 1 154 11.1809989 4 + 15 1.6288154 1 155 17.2976279 4 + 16 1.9851764 1 156 17.2976279 4 + 17 1.9851764 1 157 17.2976279 4 + 18 4.3388037 1 158 23.8625083 4 + 19 4.3388037 1 159 23.8625083 4 + 20 4.3388037 1 160 26.8075943 4 + 21 4.6052177 1 161 65.9992111 4 + 22 4.7238831 1 162 103.0820977 4 + 23 4.7238831 1 163 103.0820977 4 + 24 7.2023351 1 164 161.7520243 4 + 25 7.2023351 1 165 374.4280734 4 + 26 7.2023351 1 166 374.4280734 4 + 27 7.2023351 1 167 393.7242319 4 + 28 10.1733638 1 168 984.0931263 4 + 29 10.1733638 1 169 0.0724431 5 + 30 10.1733638 1 170 0.3065095 5 + 31 11.1809989 1 171 0.6152418 5 + 32 11.1809989 1 172 0.6152418 5 + 33 13.0284098 1 173 0.9334884 5 + 34 17.2976279 1 174 1.7956849 5 + 35 17.2976279 1 175 1.7956849 5 + 36 17.2976279 1 176 2.4451630 5 + 37 17.2976279 1 177 3.4446131 5 + 38 23.8625083 1 178 3.4446131 5 + 39 23.8625083 1 179 3.4446131 5 + 40 23.8625083 1 180 4.2079949 5 + 41 26.8075943 1 181 4.2079949 5 + 42 26.8075943 1 182 5.9937553 5 + 43 34.7885352 1 183 8.3581975 5 + 44 65.9992111 1 184 8.3581975 5 + 45 65.9992111 1 185 8.3581975 5 + 46 85.7518583 1 186 9.2845151 5 + 47 103.0820977 1 187 9.2845151 5 + 48 103.0820977 1 188 14.5488707 5 + 49 103.0820977 1 189 20.2081811 5 + 50 161.7520243 1 190 20.2081811 5 + 51 161.7520243 1 191 20.2081811 5 + 52 197.0616010 1 192 20.6536028 5 + 53 374.4280734 1 193 20.6536028 5 + 54 374.4280734 1 194 35.8756982 5 + 55 374.4280734 1 195 59.0669344 5 + 56 393.7242319 1 196 59.0669344 5 + 57 393.7242319 1 197 87.4678172 5 + 58 438.1879445 1 198 176.6599248 5 + 59 982.5086726 1 199 176.6599248 5 + 60 984.0931263 1 200 207.4953550 5 + 61 984.0931263 1 201 320.6312955 5 + 62 3155.7921031 1 202 320.6312955 5 + 63 0.0724431 2 203 320.6312955 5 + 64 0.3065095 2 204 489.2948023 5 + 65 0.6152418 2 205 531.7445822 5 + 66 0.6152418 2 206 531.7445822 5 + 67 0.9334884 2 207 1181.0871585 5 + 68 1.7956849 2 208 0.2639379 6 + 69 1.7956849 2 209 0.8015241 6 + 70 2.4451630 2 210 1.6288154 6 + 71 3.4446131 2 211 1.6288154 6 + 72 3.4446131 2 212 1.9851764 6 + 73 3.4446131 2 213 4.3388037 6 + 74 4.2079949 2 214 4.3388037 6 + 75 4.2079949 2 215 4.7238831 6 + 76 5.9937553 2 216 7.2023351 6 + 77 8.3581975 2 217 7.2023351 6 + 78 8.3581975 2 218 7.2023351 6 + 79 8.3581975 2 219 10.1733638 6 + 80 9.2845151 2 220 10.1733638 6 + 81 9.2845151 2 221 11.1809989 6 + 82 14.5488707 2 222 17.2976279 6 + 83 20.2081811 2 223 17.2976279 6 + 84 20.2081811 2 224 17.2976279 6 + 85 20.2081811 2 225 23.8625083 6 + 86 20.6536028 2 226 23.8625083 6 + 87 20.6536028 2 227 26.8075943 6 + 88 35.8756982 2 228 65.9992111 6 + 89 59.0669344 2 229 103.0820977 6 + 90 59.0669344 2 230 103.0820977 6 + 91 87.4678172 2 231 161.7520243 6 + 92 176.6599248 2 232 374.4280734 6 + 93 176.6599248 2 233 374.4280734 6 + 94 207.4953550 2 234 393.7242319 6 + 95 320.6312955 2 235 984.0931263 6 + 96 320.6312955 2 236 0.2639379 7 + 97 320.6312955 2 237 0.8015241 7 + 98 489.2948023 2 238 1.6288154 7 + 99 531.7445822 2 239 1.6288154 7 + 100 531.7445822 2 240 1.9851764 7 + 101 1181.0871585 2 241 4.3388037 7 + 102 0.0724431 3 242 4.3388037 7 + 103 0.3065095 3 243 4.7238831 7 + 104 0.6152418 3 244 7.2023351 7 + 105 0.6152418 3 245 7.2023351 7 + 106 0.9334884 3 246 7.2023351 7 + 107 1.7956849 3 247 10.1733638 7 + 108 1.7956849 3 248 10.1733638 7 + 109 2.4451630 3 249 11.1809989 7 + 110 3.4446131 3 250 17.2976279 7 + 111 3.4446131 3 251 17.2976279 7 + 112 3.4446131 3 252 17.2976279 7 + 113 4.2079949 3 253 23.8625083 7 + 114 4.2079949 3 254 23.8625083 7 + 115 5.9937553 3 255 26.8075943 7 + 116 8.3581975 3 256 65.9992111 7 + 117 8.3581975 3 257 103.0820977 7 + 118 8.3581975 3 258 103.0820977 7 + 119 9.2845151 3 259 161.7520243 7 + 120 9.2845151 3 260 374.4280734 7 + 121 14.5488707 3 261 374.4280734 7 + 122 20.2081811 3 262 393.7242319 7 + 123 20.2081811 3 263 984.0931263 7 + 124 20.2081811 3 264 0.6152418 8 + 125 20.6536028 3 265 1.7956849 8 + 126 20.6536028 3 266 3.4446131 8 + 127 35.8756982 3 267 3.4446131 8 + 128 59.0669344 3 268 4.2079949 8 + 129 59.0669344 3 269 8.3581975 8 + 130 87.4678172 3 270 8.3581975 8 + 131 176.6599248 3 271 9.2845151 8 + 132 176.6599248 3 272 20.2081811 8 + 133 207.4953550 3 273 20.2081811 8 + 134 320.6312955 3 274 20.6536028 8 + 135 320.6312955 3 275 59.0669344 8 + 136 320.6312955 3 276 176.6599248 8 + 137 489.2948023 3 277 320.6312955 8 + 138 531.7445822 3 278 320.6312955 8 + 139 531.7445822 3 279 531.7445822 8 + 140 1181.0871585 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -15.5858558 1 141 0.8623253 4 + 2 -0.7393229 1 142 1.6390835 4 + 3 0.0901375 1 143 1.6390835 4 + 4 0.2718191 1 144 2.1055548 4 + 5 0.2718191 1 145 4.3747993 4 + 6 0.4814541 1 146 4.3747993 4 + 7 0.8623253 1 147 4.8478725 4 + 8 0.8623253 1 148 7.2208733 4 + 9 1.6213182 1 149 7.2208733 4 + 10 1.6390835 1 150 7.2208733 4 + 11 1.6390835 1 151 10.2293728 4 + 12 1.6390835 1 152 10.2293728 4 + 13 2.1055548 1 153 11.2743241 4 + 14 2.1055548 1 154 17.3299083 4 + 15 4.3747993 1 155 17.3299083 4 + 16 4.3747993 1 156 17.3299083 4 + 17 4.3747993 1 157 23.9164781 4 + 18 4.6903540 1 158 23.9164781 4 + 19 4.8478725 1 159 26.8640072 4 + 20 4.8478725 1 160 66.0267365 4 + 21 7.2208733 1 161 103.1052062 4 + 22 7.2208733 1 162 103.1052062 4 + 23 7.2208733 1 163 161.7632864 4 + 24 7.2208733 1 164 374.4333627 4 + 25 10.2293728 1 165 374.4333627 4 + 26 10.2293728 1 166 393.7282575 4 + 27 10.2293728 1 167 984.0943439 4 + 28 11.2743241 1 168 0.0567058 5 + 29 11.2743241 1 169 0.1439584 5 + 30 13.0944647 1 170 0.3902505 5 + 31 17.3299083 1 171 0.6206893 5 + 32 17.3299083 1 172 0.6206893 5 + 33 17.3299083 1 173 1.0390153 5 + 34 17.3299083 1 174 1.8300851 5 + 35 23.9164781 1 175 1.8300851 5 + 36 23.9164781 1 176 2.5539364 5 + 37 23.9164781 1 177 3.4583063 5 + 38 26.8640072 1 178 3.4583063 5 + 39 26.8640072 1 179 3.4583063 5 + 40 34.8261916 1 180 4.2758622 5 + 41 66.0267365 1 181 4.2758622 5 + 42 66.0267365 1 182 6.0865387 5 + 43 85.7700124 1 183 8.3908451 5 + 44 103.1052062 1 184 8.3908451 5 + 45 103.1052062 1 185 8.3908451 5 + 46 103.1052062 1 186 9.3619358 5 + 47 161.7632864 1 187 9.3619358 5 + 48 161.7632864 1 188 14.6152180 5 + 49 197.0696425 1 189 20.2533884 5 + 50 374.4333627 1 190 20.2533884 5 + 51 374.4333627 1 191 20.2533884 5 + 52 374.4333627 1 192 20.7174790 5 + 53 393.7282575 1 193 20.7174790 5 + 54 393.7282575 1 194 35.9140834 5 + 55 438.1912391 1 195 59.1014238 5 + 56 982.5098820 1 196 59.1014238 5 + 57 984.0943439 1 197 87.4861691 5 + 58 984.0943439 1 198 176.6715135 5 + 59 3155.7924198 1 199 176.6715135 5 + 60 0.0567058 2 200 207.5030327 5 + 61 0.1439584 2 201 320.6383848 5 + 62 0.3902505 2 202 320.6383848 5 + 63 0.6206893 2 203 320.6383848 5 + 64 0.6206893 2 204 489.2976611 5 + 65 1.0390153 2 205 531.7475510 5 + 66 1.8300851 2 206 531.7475510 5 + 67 1.8300851 2 207 1181.0880833 5 + 68 2.5539364 2 208 0.2718191 6 + 69 3.4583063 2 209 0.8623253 6 + 70 3.4583063 2 210 1.6390835 6 + 71 3.4583063 2 211 1.6390835 6 + 72 4.2758622 2 212 2.1055548 6 + 73 4.2758622 2 213 4.3747993 6 + 74 6.0865387 2 214 4.3747993 6 + 75 8.3908451 2 215 4.8478725 6 + 76 8.3908451 2 216 7.2208733 6 + 77 8.3908451 2 217 7.2208733 6 + 78 9.3619358 2 218 7.2208733 6 + 79 9.3619358 2 219 10.2293728 6 + 80 14.6152180 2 220 10.2293728 6 + 81 20.2533884 2 221 11.2743241 6 + 82 20.2533884 2 222 17.3299083 6 + 83 20.2533884 2 223 17.3299083 6 + 84 20.7174790 2 224 17.3299083 6 + 85 20.7174790 2 225 23.9164781 6 + 86 35.9140834 2 226 23.9164781 6 + 87 59.1014238 2 227 26.8640072 6 + 88 59.1014238 2 228 66.0267365 6 + 89 87.4861691 2 229 103.1052062 6 + 90 176.6715135 2 230 103.1052062 6 + 91 176.6715135 2 231 161.7632864 6 + 92 207.5030327 2 232 374.4333627 6 + 93 320.6383848 2 233 374.4333627 6 + 94 320.6383848 2 234 393.7282575 6 + 95 320.6383848 2 235 984.0943439 6 + 96 489.2976611 2 236 0.2718191 7 + 97 531.7475510 2 237 0.8623253 7 + 98 531.7475510 2 238 1.6390835 7 + 99 1181.0880833 2 239 1.6390835 7 + 100 0.0567058 3 240 2.1055548 7 + 101 0.1439584 3 241 4.3747993 7 + 102 0.3902505 3 242 4.3747993 7 + 103 0.6206893 3 243 4.8478725 7 + 104 0.6206893 3 244 7.2208733 7 + 105 1.0390153 3 245 7.2208733 7 + 106 1.8300851 3 246 7.2208733 7 + 107 1.8300851 3 247 10.2293728 7 + 108 2.5539364 3 248 10.2293728 7 + 109 3.4583063 3 249 11.2743241 7 + 110 3.4583063 3 250 17.3299083 7 + 111 3.4583063 3 251 17.3299083 7 + 112 4.2758622 3 252 17.3299083 7 + 113 4.2758622 3 253 23.9164781 7 + 114 6.0865387 3 254 23.9164781 7 + 115 8.3908451 3 255 26.8640072 7 + 116 8.3908451 3 256 66.0267365 7 + 117 8.3908451 3 257 103.1052062 7 + 118 9.3619358 3 258 103.1052062 7 + 119 9.3619358 3 259 161.7632864 7 + 120 14.6152180 3 260 374.4333627 7 + 121 20.2533884 3 261 374.4333627 7 + 122 20.2533884 3 262 393.7282575 7 + 123 20.2533884 3 263 984.0943439 7 + 124 20.7174790 3 264 0.6206893 8 + 125 20.7174790 3 265 1.8300851 8 + 126 35.9140834 3 266 3.4583063 8 + 127 59.1014238 3 267 3.4583063 8 + 128 59.1014238 3 268 4.2758622 8 + 129 87.4861691 3 269 8.3908451 8 + 130 176.6715135 3 270 8.3908451 8 + 131 176.6715135 3 271 9.3619358 8 + 132 207.5030327 3 272 20.2533884 8 + 133 320.6383848 3 273 20.2533884 8 + 134 320.6383848 3 274 20.7174790 8 + 135 320.6383848 3 275 59.1014238 8 + 136 489.2976611 3 276 176.6715135 8 + 137 531.7475510 3 277 320.6383848 8 + 138 531.7475510 3 278 320.6383848 8 + 139 1181.0880833 3 279 531.7475510 8 + 140 0.2718191 4 +------------------------------------------------------------------------ + -15.6725593880454 -1.15103369415829 -0.567589020703704 + -0.567589020703727 -0.567589020703716 8.088603516366033E-002 + 0.263937883706309 0.263937883706312 0.442343634711212 + 0.801524086379837 0.801524086379848 1.54683080485833 + 1.62881540341396 1.62881540341397 1.62881540341397 + 1.98517639461426 1.98517639461427 4.33880372756487 + 4.33880372756489 4.33880372756489 4.60521767036902 + 4.72388306230996 4.72388306230998 7.20233506747360 + 7.20233506747367 7.20233506747368 7.20233506747369 + 10.1733638348296 10.1733638348297 10.1733638348297 + 11.1809988747116 11.1809988747117 13.0284098434352 + 17.2976278722342 17.2976278722343 17.2976278722343 + 17.2976278722344 23.8625082637531 23.8625082637532 + 23.8625082637533 26.8075943338026 26.8075943338031 + 34.7885351508140 65.9992111243031 65.9992111243034 + 85.7518582889136 103.082097737876 103.082097737876 + 103.082097737877 161.752024279919 161.752024279920 + 197.061600974142 374.428073427416 374.428073427417 + 374.428073427419 393.724231887970 393.724231887973 + 438.187944495547 982.508672563959 984.093126268224 + 984.093126268227 3155.79210313280 7.244306458833943E-002 + 0.306509543882373 0.615241776801692 0.615241776801705 + 0.933488387909833 1.79568494613532 1.79568494613536 + 2.44516299573621 3.44461312681891 3.44461312681892 + 3.44461312681893 4.20799485090686 4.20799485090695 + 5.99375534442980 8.35819745449503 8.35819745449505 + 8.35819745449512 9.28451506205380 9.28451506205388 + 14.5488706518688 20.2081810504084 20.2081810504085 + 20.2081810504086 20.6536028334044 20.6536028334045 + 35.8756982046017 59.0669343508350 59.0669343508353 + 87.4678172352315 176.659924817577 176.659924817578 + 207.495355019569 320.631295460658 320.631295460660 + 320.631295460663 489.294802294843 531.744582236449 + 531.744582236452 1181.08715846844 7.244306458825318E-002 + 0.306509543882308 0.615241776801696 0.615241776801704 + 0.933488387910040 1.79568494613531 1.79568494613533 + 2.44516299573620 3.44461312681891 3.44461312681892 + 3.44461312681893 4.20799485090687 4.20799485090692 + 5.99375534442980 8.35819745449504 8.35819745449507 + 8.35819745449510 9.28451506205384 9.28451506205391 + 14.5488706518690 20.2081810504085 20.2081810504085 + 20.2081810504086 20.6536028334044 20.6536028334044 + 35.8756982046015 59.0669343508350 59.0669343508351 + 87.4678172352307 176.659924817577 176.659924817578 + 207.495355019569 320.631295460661 320.631295460661 + 320.631295460662 489.294802294841 531.744582236451 + 531.744582236455 1181.08715846844 0.263937883706313 + 0.801524086379831 1.62881540341397 1.62881540341398 + 1.98517639461423 4.33880372756491 4.33880372756492 + 4.72388306231006 7.20233506747365 7.20233506747368 + 7.20233506747370 10.1733638348297 10.1733638348297 + 11.1809988747118 17.2976278722343 17.2976278722344 + 17.2976278722344 23.8625082637533 23.8625082637534 + 26.8075943338031 65.9992111243037 103.082097737876 + 103.082097737876 161.752024279920 374.428073427417 + 374.428073427419 393.724231887969 984.093126268221 + 7.244306458831169E-002 0.306509543882308 0.615241776801687 + 0.615241776801704 0.933488387909974 1.79568494613529 + 1.79568494613531 2.44516299573631 3.44461312681891 + 3.44461312681892 3.44461312681894 4.20799485090682 + 4.20799485090689 5.99375534442997 8.35819745449503 + 8.35819745449508 8.35819745449512 9.28451506205382 + 9.28451506205390 14.5488706518685 20.2081810504085 + 20.2081810504086 20.2081810504086 20.6536028334044 + 20.6536028334045 35.8756982046009 59.0669343508351 + 59.0669343508354 87.4678172352319 176.659924817577 + 176.659924817578 207.495355019570 320.631295460659 + 320.631295460660 320.631295460661 489.294802294845 + 531.744582236449 531.744582236455 1181.08715846844 + 0.263937883706311 0.801524086379847 1.62881540341397 + 1.62881540341398 1.98517639461426 4.33880372756488 + 4.33880372756490 4.72388306231009 7.20233506747367 + 7.20233506747368 7.20233506747370 10.1733638348297 + 10.1733638348297 11.1809988747117 17.2976278722343 + 17.2976278722344 17.2976278722344 23.8625082637533 + 23.8625082637534 26.8075943338031 65.9992111243031 + 103.082097737875 103.082097737876 161.752024279920 + 374.428073427416 374.428073427418 393.724231887969 + 984.093126268221 0.263937883706278 0.801524086379833 + 1.62881540341397 1.62881540341399 1.98517639461429 + 4.33880372756487 4.33880372756489 4.72388306231009 + 7.20233506747364 7.20233506747366 7.20233506747370 + 10.1733638348296 10.1733638348296 11.1809988747118 + 17.2976278722342 17.2976278722342 17.2976278722343 + 23.8625082637531 23.8625082637532 26.8075943338029 + 65.9992111243035 103.082097737875 103.082097737875 + 161.752024279921 374.428073427415 374.428073427417 + 393.724231887971 984.093126268221 0.615241776801686 + 1.79568494613520 3.44461312681891 3.44461312681897 + 4.20799485090677 8.35819745449510 8.35819745449516 + 9.28451506205368 20.2081810504086 20.2081810504087 + 20.6536028334045 59.0669343508353 176.659924817577 + 320.631295460659 320.631295460661 531.744582236451 + -15.5858558225987 -0.739322856257617 9.013750557758038E-002 + 0.271819121298754 0.271819121298782 0.481454083899143 + 0.862325272810644 0.862325272810677 1.62131820185810 + 1.63908349083375 1.63908349083376 1.63908349083376 + 2.10555481018507 2.10555481018513 4.37479933170092 + 4.37479933170093 4.37479933170095 4.69035404312779 + 4.84787252070585 4.84787252070590 7.22087331079161 + 7.22087331079165 7.22087331079166 7.22087331079169 + 10.2293727766102 10.2293727766102 10.2293727766103 + 11.2743241324880 11.2743241324881 13.0944646996188 + 17.3299083271127 17.3299083271128 17.3299083271129 + 17.3299083271130 23.9164781234943 23.9164781234945 + 23.9164781234946 26.8640071809771 26.8640071809774 + 34.8261915543717 66.0267364679657 66.0267364679662 + 85.7700123840522 103.105206228543 103.105206228543 + 103.105206228544 161.763286350385 161.763286350385 + 197.069642511436 374.433362747728 374.433362747729 + 374.433362747731 393.728257461557 393.728257461562 + 438.191239062338 982.509882037283 984.094343851752 + 984.094343851757 3155.79241979724 5.670584992938556E-002 + 0.143958429544998 0.390250522783408 0.620689270755015 + 0.620689270755039 1.03901530117348 1.83008512950876 + 1.83008512950877 2.55393638430915 3.45830634660246 + 3.45830634660248 3.45830634660249 4.27586223838373 + 4.27586223838375 6.08653867544317 8.39084514619159 + 8.39084514619162 8.39084514619166 9.36193575209970 + 9.36193575209975 14.6152179959150 20.2533884140928 + 20.2533884140929 20.2533884140930 20.7174789810978 + 20.7174789810979 35.9140834344816 59.1014237672327 + 59.1014237672331 87.4861691061215 176.671513497382 + 176.671513497383 207.503032706424 320.638384823803 + 320.638384823805 320.638384823808 489.297661120511 + 531.747551037553 531.747551037556 1181.08808328555 + 5.670584992939388E-002 0.143958429544995 0.390250522783333 + 0.620689270755031 0.620689270755040 1.03901530117348 + 1.83008512950876 1.83008512950880 2.55393638430908 + 3.45830634660246 3.45830634660248 3.45830634660254 + 4.27586223838374 4.27586223838375 6.08653867544318 + 8.39084514619163 8.39084514619164 8.39084514619167 + 9.36193575209974 9.36193575209979 14.6152179959154 + 20.2533884140928 20.2533884140929 20.2533884140930 + 20.7174789810978 20.7174789810979 35.9140834344818 + 59.1014237672328 59.1014237672329 87.4861691061212 + 176.671513497381 176.671513497384 207.503032706424 + 320.638384823806 320.638384823807 320.638384823807 + 489.297661120508 531.747551037556 531.747551037558 + 1181.08808328555 0.271819121298798 0.862325272810689 + 1.63908349083376 1.63908349083376 2.10555481018515 + 4.37479933170092 4.37479933170093 4.84787252070597 + 7.22087331079164 7.22087331079167 7.22087331079170 + 10.2293727766103 10.2293727766104 11.2743241324881 + 17.3299083271128 17.3299083271129 17.3299083271129 + 23.9164781234946 23.9164781234946 26.8640071809775 + 66.0267364679658 103.105206228542 103.105206228543 + 161.763286350386 374.433362747729 374.433362747731 + 393.728257461558 984.094343851753 5.670584992934301E-002 + 0.143958429545014 0.390250522783445 0.620689270755018 + 0.620689270755032 1.03901530117344 1.83008512950875 + 1.83008512950876 2.55393638430908 3.45830634660246 + 3.45830634660247 3.45830634660249 4.27586223838370 + 4.27586223838379 6.08653867544324 8.39084514619161 + 8.39084514619163 8.39084514619166 9.36193575209965 + 9.36193575209986 14.6152179959149 20.2533884140929 + 20.2533884140930 20.2533884140930 20.7174789810977 + 20.7174789810978 35.9140834344813 59.1014237672328 + 59.1014237672330 87.4861691061213 176.671513497382 + 176.671513497383 207.503032706425 320.638384823803 + 320.638384823804 320.638384823805 489.297661120512 + 531.747551037553 531.747551037559 1181.08808328556 + 0.271819121298739 0.862325272810652 1.63908349083377 + 1.63908349083377 2.10555481018513 4.37479933170092 + 4.37479933170095 4.84787252070595 7.22087331079164 + 7.22087331079168 7.22087331079169 10.2293727766102 + 10.2293727766103 11.2743241324880 17.3299083271128 + 17.3299083271128 17.3299083271129 23.9164781234945 + 23.9164781234946 26.8640071809775 66.0267364679656 + 103.105206228542 103.105206228543 161.763286350385 + 374.433362747728 374.433362747729 393.728257461557 + 984.094343851753 0.271819121298779 0.862325272810644 + 1.63908349083377 1.63908349083378 2.10555481018514 + 4.37479933170092 4.37479933170094 4.84787252070598 + 7.22087331079164 7.22087331079166 7.22087331079171 + 10.2293727766102 10.2293727766102 11.2743241324881 + 17.3299083271127 17.3299083271128 17.3299083271129 + 23.9164781234944 23.9164781234944 26.8640071809773 + 66.0267364679659 103.105206228542 103.105206228542 + 161.763286350386 374.433362747729 374.433362747730 + 393.728257461559 984.094343851752 0.620689270755019 + 1.83008512950874 3.45830634660249 3.45830634660251 + 4.27586223838370 8.39084514619169 8.39084514619171 + 9.36193575209961 20.2533884140930 20.2533884140930 + 20.7174789810978 59.1014237672330 176.671513497382 + 320.638384823804 320.638384823805 531.747551037556 + @CHECKOUT-I, Total execution time (CPU/WALL): 50.81/ 138.47 seconds. +--executable xvtran finished with status 0 in 138.53 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 28610 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 89153686 + PPPH 6539130 + PPHH 122565 + PHPH 74787 + PHHH 2982 + HHHH 33 + + TOTAL 95893183 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 93126424 + PPPH 2728422 + PPHH 21591 + PHPH 16401 + PHHH 342 + HHHH 6 + + TOTAL 95893186 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 182198603 + PPPH1H 6684093 + PPPH2H 2668974 + PPHH 101086 + PHPH1P 16041 + PHPH2P 76470 + PHHH1P 693 + PHHH2P 1332 + HHHH 18 + + TOTAL 191747310 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -54.400923661031 a.u. + E2(AA) = -0.036704963320 a.u. + E2(BB) = -0.000987759618 a.u. + E2(AB) = -0.129033091529 a.u. + E2(SINGLE) = -0.002276549450 a.u. + E2(TOT) = -0.166725814467 a.u. + Total MP2 energy = -54.569926024948 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 173 67]-0.01379 [ 4 3 106 67]-0.01379 [ 5 4 173 106]-0.01379 +[ 5 3 209 11] 0.01245 [ 4 3 142 10]-0.01189 [ 4 3 103 67] 0.01156 +[ 5 4 173 103] 0.01156 [ 5 3 170 67] 0.01156 [ 5 4 170 106] 0.01156 +[ 5 3 173 64] 0.01156 [ 4 3 106 64] 0.01156 [ 4 3 145 17]-0.01132 +[ 5 4 170 103]-0.01119 [ 4 3 103 64]-0.01119 [ 5 3 170 64]-0.01119 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 47778 symmetry allowed elements): 0.0868996592. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 114 101] 0.00104 [ 2 1 74 61] 0.00104 [ 2 1 182 169] 0.00104 +[ 2 1 182 170] 0.00098 [ 2 1 74 62] 0.00098 [ 2 1 114 102] 0.00098 +[ 2 1 80 65] 0.00093 [ 2 1 120 105] 0.00093 [ 2 1 188 173] 0.00093 +[ 2 1 120 101]-0.00091 [ 2 1 80 61]-0.00091 [ 2 1 188 169]-0.00091 +[ 2 1 74 65]-0.00090 [ 2 1 182 173]-0.00090 [ 2 1 114 105]-0.00090 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0055553162. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 10 101]-0.01840 [ 5 2 11 169] 0.01757 [ 5 2 16 169]-0.01666 +[ 4 2 17 101] 0.01641 [ 5 2 237 101] 0.01619 [ 3 2 142 101] 0.01619 +[ 4 2 142 61] 0.01619 [ 5 2 209 61] 0.01619 [ 4 2 237 169] 0.01619 +[ 3 2 209 169] 0.01619 [ 3 2 145 101]-0.01483 [ 5 2 240 101]-0.01483 +[ 4 2 145 61]-0.01483 [ 5 2 212 61]-0.01483 [ 4 2 240 169]-0.01483 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 101086 symmetry allowed elements): 0.1402939560. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 72.77/ 105.23 seconds. +--executable xintprc finished with status 0 in 105.73 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 28610 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.169049551418 a.u. + transposing abij + The total correlation energy is -0.182132204313 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.43503807E-02. + Largest element of DIIS residual : -0.43503807E-02. + transposing abij + The total correlation energy is -0.185275265761 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.15826256E-02. + Largest element of DIIS residual : -0.17332707E-02. + transposing abij + The total correlation energy is -0.186355460033 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.51764874E-03. + Largest element of DIIS residual : 0.77284792E-03. + transposing abij + The total correlation energy is -0.186537494551 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.28417606E-03. + Largest element of DIIS residual : 0.15579588E-03. + transposing abij + The total correlation energy is -0.186575812922 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.11421649E-03. + Largest element of DIIS residual : 0.56253245E-04. + transposing abij + The total correlation energy is -0.186578072622 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.28885909E-04. + Largest element of DIIS residual : 0.20944450E-04. + transposing abij + The total correlation energy is -0.186580298757 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.89434609E-05. + Largest element of DIIS residual : -0.39260614E-05. + transposing abij + The total correlation energy is -0.186581138960 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.21478832E-05. + Largest element of DIIS residual : 0.12655574E-05. + transposing abij + The total correlation energy is -0.186581157847 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.56053729E-06. + Largest element of DIIS residual : -0.31794602E-06. + transposing abij + The total correlation energy is -0.186581157204 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.11461387E-06. + Largest element of DIIS residual : 0.11737149E-06. + transposing abij + The total correlation energy is -0.186581169059 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.65909526E-07. + Largest element of DIIS residual : -0.50862354E-07. + transposing abij + The total correlation energy is -0.186581178609 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.16505994E-07. + Largest element of DIIS residual : 0.85402852E-08. + transposing abij + The total correlation energy is -0.186581181404 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.70123086E-08. + Largest element of DIIS residual : 0.26261926E-08. + transposing abij + The total correlation energy is -0.186581182712 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.30100962E-08. + Largest element of DIIS residual : 0.18792980E-08. + transposing abij + The total correlation energy is -0.186581183190 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.12463803E-08. + Largest element of DIIS residual : 0.72502561E-09. + transposing abij + The total correlation energy is -0.186581183402 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.49435613E-09. + Largest element of DIIS residual : -0.34061008E-09. + transposing abij + The total correlation energy is -0.186581183510 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.14493474E-09. + Largest element of DIIS residual : 0.77010939E-10. + transposing abij + The total correlation energy is -0.186581183523 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.22385657E-09. + Largest element of DIIS residual : 0.49590340E-10. + transposing abij + The total correlation energy is -0.186581183537 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.17793152E-09. + Largest element of DIIS residual : 0.67716162E-10. + transposing abij + The total correlation energy is -0.186581183556 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.18221988E-10. + Largest element of DIIS residual : 0.15416119E-10. + Amplitude equations converged in 20iterations. + The total correlation energy is -0.186581183556 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ] 0.02158 [ 2 6 ]-0.01378 [ 2 12 ]-0.01374 +[ 4 109 ] 0.00366 [ 5 176 ] 0.00366 [ 3 70 ] 0.00366 +[ 4 106 ]-0.00333 [ 5 173 ]-0.00333 [ 3 67 ]-0.00333 +[ 2 21 ] 0.00267 [ 4 102 ] 0.00233 [ 5 169 ] 0.00233 +[ 3 63 ] 0.00233 [ 1 12 ] 0.00147 [ 1 21 ]-0.00141 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 231 symmetry allowed elements): 0.0309639520. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 173 67]-0.01670 [ 4 3 106 67]-0.01670 [ 5 4 173 106]-0.01670 +[ 4 3 103 67] 0.01439 [ 5 3 170 67] 0.01439 [ 5 4 173 103] 0.01439 +[ 5 3 173 64] 0.01439 [ 5 4 170 106] 0.01439 [ 4 3 106 64] 0.01439 +[ 5 3 170 64]-0.01400 [ 5 4 170 103]-0.01400 [ 4 3 103 64]-0.01400 +[ 5 3 209 11] 0.01314 [ 4 3 142 10]-0.01255 [ 4 3 145 17]-0.01178 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 47778 symmetry allowed elements): 0.0989759749. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 6 ]-0.02622 [ 2 3 ] 0.02181 [ 2 9 ] 0.00954 +[ 2 30 ]-0.00092 [ 1 9 ]-0.00085 [ 2 18 ] 0.00082 +[ 1 18 ] 0.00081 [ 1 6 ] 0.00058 [ 1 30 ]-0.00049 +[ 1 3 ]-0.00025 [ 1 40 ] 0.00019 [ 2 40 ] 0.00018 +[ 1 43 ]-0.00007 [ 2 43 ]-0.00004 [ 1 49 ] 0.00002 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 114 symmetry allowed elements): 0.0354681672. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 114 101] 0.00096 [ 2 1 74 61] 0.00096 [ 2 1 182 169] 0.00096 +[ 2 1 182 170] 0.00091 [ 2 1 74 62] 0.00091 [ 2 1 114 102] 0.00091 +[ 2 1 80 65] 0.00090 [ 2 1 120 105] 0.00090 [ 2 1 188 173] 0.00090 +[ 2 1 188 176]-0.00087 [ 2 1 120 108]-0.00087 [ 2 1 80 68]-0.00087 +[ 2 1 120 101]-0.00085 [ 2 1 80 61]-0.00085 [ 2 1 188 169]-0.00085 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0052832376. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 10 101]-0.02523 [ 5 2 11 169] 0.02409 [ 5 2 237 101] 0.02220 +[ 3 2 142 101] 0.02220 [ 4 2 142 61] 0.02220 [ 5 2 209 61] 0.02220 +[ 4 2 237 169] 0.02220 [ 3 2 209 169] 0.02220 [ 5 2 16 169]-0.02080 +[ 4 2 17 101] 0.02048 [ 3 2 11 61]-0.01961 [ 3 2 145 101]-0.01852 +[ 5 2 240 101]-0.01852 [ 5 2 212 61]-0.01852 [ 4 2 145 61]-0.01852 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 101086 symmetry allowed elements): 0.1765241903. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.169049551418 -54.569973212449 DIIS + 1 -0.182132204313 -54.583055865344 DIIS + 2 -0.185275265761 -54.586198926792 DIIS + 3 -0.186355460033 -54.587279121064 DIIS + 4 -0.186537494551 -54.587461155582 DIIS + 5 -0.186575812922 -54.587499473953 DIIS + 6 -0.186578072622 -54.587501733653 DIIS + 7 -0.186580298757 -54.587503959788 DIIS + 8 -0.186581138960 -54.587504799991 DIIS + 9 -0.186581157847 -54.587504818878 DIIS + 10 -0.186581157204 -54.587504818236 DIIS + 11 -0.186581169059 -54.587504830090 DIIS + 12 -0.186581178609 -54.587504839640 DIIS + 13 -0.186581181404 -54.587504842435 DIIS + 14 -0.186581182712 -54.587504843744 DIIS + 15 -0.186581183190 -54.587504844221 DIIS + 16 -0.186581183402 -54.587504844433 DIIS + 17 -0.186581183510 -54.587504844541 DIIS + 18 -0.186581183523 -54.587504844554 DIIS + 19 -0.186581183537 -54.587504844568 DIIS + 20 -0.186581183556 -54.587504844587 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -54.40092366103104 a.u. + The correlation energy is -0.18658118355609 a.u. + The total energy is -54.58750484458714 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 8584.22/ 8708.59 seconds. +--executable xvcc finished with status 0 in 8708.73 seconds (walltime). + The final electronic energy is -54.587504844587137 a.u. + This computation required 9227.17 seconds (walltime). diff --git a/N/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDpT.txt b/N/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDpT.txt new file mode 100644 index 0000000..ba17ae7 --- /dev/null +++ b/N/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDpT.txt @@ -0,0 +1,2164 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra330 + Sun 24 Mar 2024 03:45:32 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=30 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV6Z-EMOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 279 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 1.42 seconds. +--executable xjoda finished with status 0 in 1.73 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 22 13 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 246.262000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.187000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 62.6260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.5810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.9260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 16 12 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.14800000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.969600000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.439900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.197800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.603000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 270.142000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 123.465000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 56.4280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 25.7900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.7870000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 10 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 199.920000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 87.1110000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 37.9570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.5390000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 105.346000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.5300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 13.3700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 67.1880000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 52.0500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 1.1714440624 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 2 + : 3.7623155081 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : P + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 9.9907394657 + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.20/ 0.20 SECONDS. + @TWOEL-I, 1840768 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17046861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 9616124 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 42389562 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 70893315. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 250.25/ 250.76 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 250.49/ 251.54 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 251.62 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 28610 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.36/ 0.14 seconds. +--executable xvmol2ja finished with status 0 in 0.21 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 279 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 59 + 2 40 + 3 40 + 4 28 + 5 40 + 6 28 + 7 28 + 8 16 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 5506270 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 42 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -49.150459232294097 0.9411126112D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -51.181584718119261 0.1699284545D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.904236812362036 0.1699265453D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -51.992833913244027 0.1479922568D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -54.037332179824816 0.1479671122D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -54.349460839293272 0.9926968639D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -54.396913471905123 0.6979689297D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -54.395371144139858 0.5352178535D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -54.400861793487294 0.3358800279D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -54.400920133146570 0.2681716360D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -54.400923659826375 0.5306486171D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -54.400923661019206 0.2132131154D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -54.400923661030738 0.2289365350D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -54.400923661030745 0.2305100659D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -54.400923661030951 0.2916953248D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -54.400923661030795 0.1499561029D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -54.400923661030930 0.2733499746D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 18 -54.400923661030802 0.3184034147D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -54.400923661030959 0.7322872517D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -15.6725593876 -426.4720223553 Ag Ag (1) + 2 2 -1.1510336940 -31.3212191541 Ag Ag (1) + 3 60 -0.5675890206 -15.4448824520 T1u B2u (2) + 4 100 -0.5675890206 -15.4448824520 T1u B3u (3) + 5 168 -0.5675890206 -15.4448824520 T1u B1u (5) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 101 0.0724430646 1.9712760053 T1u B3u (3) + 7 169 0.0724430646 1.9712760053 T1u B1u (5) + 8 61 0.0724430646 1.9712760053 T1u B2u (2) + 9 3 0.0808860352 2.2010209152 Ag Ag (1) + 10 4 0.2639378837 7.1821149479 Hg Ag (1) + 11 236 0.2639378837 7.1821149479 Hg B2g (7) + 12 5 0.2639378837 7.1821149479 Hg Ag (1) + 13 208 0.2639378837 7.1821149479 Hg B3g (6) + 14 140 0.2639378837 7.1821149479 Hg B1g (4) + 15 102 0.3065095439 8.3405487150 T1u B3u (3) + 16 62 0.3065095439 8.3405487150 T1u B2u (2) + 17 170 0.3065095439 8.3405487150 T1u B1u (5) + 18 6 0.4423436348 12.0367822399 Ag Ag (1) + 19 103 0.6152417768 16.7415798728 u B3u (3) + 20 63 0.6152417768 16.7415798728 u B2u (2) + 21 171 0.6152417768 16.7415798728 u B1u (5) + 22 64 0.6152417768 16.7415798728 u B2u (2) + 23 264 0.6152417768 16.7415798728 u Au (8) + 24 104 0.6152417768 16.7415798728 u B3u (3) + 25 172 0.6152417768 16.7415798728 u B1u (5) + 26 7 0.8015240864 21.8105792203 Hg Ag (1) + 27 141 0.8015240864 21.8105792203 Hg B1g (4) + 28 237 0.8015240864 21.8105792203 Hg B2g (7) + 29 209 0.8015240864 21.8105792203 Hg B3g (6) + 30 8 0.8015240864 21.8105792203 Hg Ag (1) + 31 65 0.9334883880 25.4015104247 T1u B2u (2) + 32 105 0.9334883880 25.4015104247 T1u B3u (3) + 33 173 0.9334883880 25.4015104247 T1u B1u (5) + 34 9 1.5468308050 42.0914060885 Ag Ag (1) + 35 10 1.6288154034 44.3223204311 g Ag (1) + 36 238 1.6288154034 44.3223204311 g B2g (7) + 37 210 1.6288154034 44.3223204311 g B3g (6) + 38 11 1.6288154034 44.3223204311 g Ag (1) + 39 142 1.6288154034 44.3223204311 g B1g (4) + 40 12 1.6288154034 44.3223204311 g Ag (1) + 41 211 1.6288154034 44.3223204311 g B3g (6) + 42 143 1.6288154034 44.3223204311 g B1g (4) + 43 239 1.6288154034 44.3223204311 g B2g (7) + 44 265 1.7956849462 48.8630715365 u Au (8) + 45 174 1.7956849462 48.8630715365 u B1u (5) + 46 66 1.7956849462 48.8630715365 u B2u (2) + 47 106 1.7956849462 48.8630715365 u B3u (3) + 48 175 1.7956849462 48.8630715365 u B1u (5) + 49 107 1.7956849462 48.8630715365 u B3u (3) + 50 67 1.7956849462 48.8630715365 u B2u (2) + 51 212 1.9851763947 54.0193959934 Hg B3g (6) + 52 13 1.9851763947 54.0193959934 Hg Ag (1) + 53 14 1.9851763947 54.0193959934 Hg Ag (1) + 54 240 1.9851763947 54.0193959934 Hg B2g (7) + 55 144 1.9851763947 54.0193959934 Hg B1g (4) + 56 108 2.4451629959 66.5362677562 T1u B3u (3) + 57 68 2.4451629959 66.5362677562 T1u B2u (2) + 58 176 2.4451629959 66.5362677562 T1u B1u (5) + 59 69 3.4446131269 93.7326884601 B2u (2) + 60 266 3.4446131269 93.7326884601 Au (8) + 61 177 3.4446131269 93.7326884601 B1u (5) + 62 109 3.4446131269 93.7326884601 B3u (3) + 63 70 3.4446131269 93.7326884601 B2u (2) + 64 110 3.4446131269 93.7326884601 B3u (3) + 65 178 3.4446131269 93.7326884601 B1u (5) + 66 71 3.4446131269 93.7326884601 B2u (2) + 67 111 3.4446131269 93.7326884601 B3u (3) + 68 179 3.4446131269 93.7326884601 B1u (5) + 69 267 3.4446131269 93.7326884601 Au (8) + 70 112 4.2079948510 114.5053612368 u B3u (3) + 71 72 4.2079948510 114.5053612368 u B2u (2) + 72 180 4.2079948510 114.5053612368 u B1u (5) + 73 268 4.2079948510 114.5053612368 u Au (8) + 74 113 4.2079948510 114.5053612368 u B3u (3) + 75 73 4.2079948510 114.5053612368 u B2u (2) + 76 181 4.2079948510 114.5053612368 u B1u (5) + 77 15 4.3388037277 118.0648517308 g Ag (1) + 78 241 4.3388037277 118.0648517308 g B2g (7) + 79 16 4.3388037277 118.0648517309 g Ag (1) + 80 213 4.3388037277 118.0648517309 g B3g (6) + 81 145 4.3388037277 118.0648517309 g B1g (4) + 82 17 4.3388037277 118.0648517309 g Ag (1) + 83 242 4.3388037277 118.0648517309 g B2g (7) + 84 214 4.3388037277 118.0648517309 g B3g (6) + 85 146 4.3388037277 118.0648517309 g B1g (4) + 86 18 4.6052176706 125.3143436740 Ag Ag (1) + 87 19 4.7238830625 128.5433931503 Hg Ag (1) + 88 20 4.7238830625 128.5433931503 Hg Ag (1) + 89 215 4.7238830625 128.5433931503 Hg B3g (6) + 90 243 4.7238830625 128.5433931503 Hg B2g (7) + 91 147 4.7238830625 128.5433931503 Hg B1g (4) + 92 74 5.9937553447 163.0983746892 T1u B2u (2) + 93 182 5.9937553447 163.0983746893 T1u B1u (5) + 94 114 5.9937553447 163.0983746893 T1u B3u (3) + 95 21 7.2023350676 195.9855008989 XXXX XXXX (1) + 96 148 7.2023350676 195.9855008989 XXXX XXXX (4) + 97 22 7.2023350676 195.9855008989 XXXX XXXX (1) + 98 216 7.2023350676 195.9855008989 XXXX XXXX (6) + 99 23 7.2023350676 195.9855008989 XXXX XXXX (1) + 100 149 7.2023350676 195.9855008989 XXXX XXXX (4) + 101 244 7.2023350676 195.9855008989 XXXX XXXX (7) + 102 217 7.2023350676 195.9855008989 XXXX XXXX (6) + 103 24 7.2023350676 195.9855008989 XXXX XXXX (1) + 104 245 7.2023350676 195.9855008989 XXXX XXXX (7) + 105 150 7.2023350676 195.9855008989 XXXX XXXX (4) + 106 246 7.2023350676 195.9855008989 XXXX XXXX (7) + 107 218 7.2023350676 195.9855008989 XXXX XXXX (6) + 108 183 8.3581974546 227.4381154710 B1u (5) + 109 75 8.3581974546 227.4381154710 B2u (2) + 110 184 8.3581974546 227.4381154710 B1u (5) + 111 115 8.3581974546 227.4381154710 B3u (3) + 112 76 8.3581974546 227.4381154710 B2u (2) + 113 116 8.3581974546 227.4381154710 B3u (3) + 114 269 8.3581974546 227.4381154710 Au (8) + 115 185 8.3581974546 227.4381154710 B1u (5) + 116 77 8.3581974546 227.4381154710 B2u (2) + 117 270 8.3581974546 227.4381154710 Au (8) + 118 117 8.3581974546 227.4381154710 B3u (3) + 119 186 9.2845150623 252.6444990426 u B1u (5) + 120 118 9.2845150623 252.6444990426 u B3u (3) + 121 78 9.2845150623 252.6444990426 u B2u (2) + 122 119 9.2845150623 252.6444990426 u B3u (3) + 123 187 9.2845150623 252.6444990426 u B1u (5) + 124 79 9.2845150623 252.6444990426 u B2u (2) + 125 271 9.2845150623 252.6444990426 u Au (8) + 126 25 10.1733638350 276.8313037827 g Ag (1) + 127 151 10.1733638350 276.8313037827 g B1g (4) + 128 219 10.1733638350 276.8313037827 g B3g (6) + 129 26 10.1733638350 276.8313037827 g Ag (1) + 130 152 10.1733638350 276.8313037827 g B1g (4) + 131 220 10.1733638350 276.8313037827 g B3g (6) + 132 27 10.1733638350 276.8313037827 g Ag (1) + 133 247 10.1733638350 276.8313037827 g B2g (7) + 134 248 10.1733638350 276.8313037827 g B2g (7) + 135 28 11.1809988750 304.2504471824 Hg Ag (1) + 136 249 11.1809988750 304.2504471824 Hg B2g (7) + 137 221 11.1809988750 304.2504471824 Hg B3g (6) + 138 153 11.1809988750 304.2504471824 Hg B1g (4) + 139 29 11.1809988750 304.2504471824 Hg Ag (1) + 140 30 13.0284098437 354.5210553501 Ag Ag (1) + 141 80 14.5488706522 395.8948973537 T1u B2u (2) + 142 188 14.5488706522 395.8948973537 T1u B1u (5) + 143 120 14.5488706522 395.8948973537 T1u B3u (3) + 144 222 17.2976278724 470.6923839475 XXXX XXXX (6) + 145 154 17.2976278724 470.6923839475 XXXX XXXX (4) + 146 223 17.2976278724 470.6923839476 XXXX XXXX (6) + 147 250 17.2976278724 470.6923839476 XXXX XXXX (7) + 148 31 17.2976278724 470.6923839476 XXXX XXXX (1) + 149 32 17.2976278724 470.6923839476 XXXX XXXX (1) + 150 155 17.2976278724 470.6923839476 XXXX XXXX (4) + 151 251 17.2976278724 470.6923839476 XXXX XXXX (7) + 152 33 17.2976278724 470.6923839476 XXXX XXXX (1) + 153 156 17.2976278724 470.6923839476 XXXX XXXX (4) + 154 224 17.2976278724 470.6923839476 XXXX XXXX (6) + 155 34 17.2976278724 470.6923839476 XXXX XXXX (1) + 156 252 17.2976278724 470.6923839476 XXXX XXXX (7) + 157 81 20.2081810507 549.8925623865 B2u (2) + 158 121 20.2081810507 549.8925623865 B3u (3) + 159 189 20.2081810507 549.8925623865 B1u (5) + 160 122 20.2081810507 549.8925623865 B3u (3) + 161 272 20.2081810507 549.8925623865 Au (8) + 162 82 20.2081810507 549.8925623865 B2u (2) + 163 190 20.2081810507 549.8925623865 B1u (5) + 164 191 20.2081810507 549.8925623865 B1u (5) + 165 123 20.2081810507 549.8925623865 B3u (3) + 166 273 20.2081810507 549.8925623865 Au (8) + 167 83 20.2081810507 549.8925623865 B2u (2) + 168 192 20.6536028337 562.0131052998 u B2u (5) + 169 84 20.6536028337 562.0131052998 u B1u (2) + 170 124 20.6536028337 562.0131052998 u B3u (3) + 171 125 20.6536028337 562.0131052998 u B3u (3) + 172 85 20.6536028337 562.0131052998 u B2u (2) + 173 193 20.6536028337 562.0131052998 u B1u (5) + 174 274 20.6536028337 562.0131052998 u Au (8) + 175 157 23.8625082641 649.3318612592 g B1g (4) + 176 35 23.8625082641 649.3318612592 g Ag (1) + 177 36 23.8625082641 649.3318612592 g Ag (1) + 178 37 23.8625082641 649.3318612592 g Ag (1) + 179 225 23.8625082641 649.3318612592 g B3g (6) + 180 253 23.8625082641 649.3318612592 g B2g (7) + 181 254 23.8625082641 649.3318612592 g B2g (7) + 182 158 23.8625082641 649.3318612592 g B1g (4) + 183 226 23.8625082641 649.3318612592 g B3g (6) + 184 38 26.8075943342 729.4717274587 Hg Ag (1) + 185 159 26.8075943342 729.4717274587 Hg B1g (4) + 186 39 26.8075943342 729.4717274587 Hg Ag (1) + 187 255 26.8075943342 729.4717274587 Hg B2g (7) + 188 227 26.8075943342 729.4717274587 Hg B3g (6) + 189 40 34.7885351512 946.6441679227 Ag Ag (1) + 190 194 35.8756982050 976.2273785988 T1u B1u (5) + 191 86 35.8756982050 976.2273785988 T1u B2u (2) + 192 126 35.8756982050 976.2273785988 T1u B3u (3) + 193 275 59.0669343512 1607.2929968945 u Au (8) + 194 195 59.0669343512 1607.2929968945 u B1u (5) + 195 127 59.0669343512 1607.2929968945 u B3u (3) + 196 87 59.0669343512 1607.2929968945 u B2u (2) + 197 196 59.0669343512 1607.2929968945 u B1u (5) + 198 128 59.0669343512 1607.2929968945 u B3u (3) + 199 88 59.0669343512 1607.2929968945 u B2u (2) + 200 41 65.9992111247 1795.9298380124 Hg Ag (1) + 201 160 65.9992111247 1795.9298380124 Hg B1g (4) + 202 42 65.9992111247 1795.9298380124 Hg Ag (1) + 203 228 65.9992111247 1795.9298380124 Hg B3g (6) + 204 256 65.9992111247 1795.9298380125 Hg B2g (7) + 205 43 85.7518582893 2333.4266931729 Ag Ag (1) + 206 89 87.4678172357 2380.1203099610 T1u B2u (2) + 207 129 87.4678172357 2380.1203099610 T1u B3u (3) + 208 197 87.4678172357 2380.1203099610 T1u B1u (5) + 209 161 103.0820977383 2805.0064832335 g B1g (4) + 210 44 103.0820977383 2805.0064832335 g Ag (1) + 211 162 103.0820977383 2805.0064832335 g B1g (4) + 212 229 103.0820977383 2805.0064832335 g B3g (6) + 213 257 103.0820977383 2805.0064832335 g B2g (7) + 214 45 103.0820977383 2805.0064832335 g Ag (1) + 215 258 103.0820977383 2805.0064832335 g B2g (7) + 216 230 103.0820977383 2805.0064832335 g B3g (6) + 217 46 103.0820977383 2805.0064832335 g Ag (1) + 218 231 161.7520242804 4401.4963484195 Hg B3g (6) + 219 259 161.7520242804 4401.4963484195 Hg B2g (7) + 220 47 161.7520242804 4401.4963484195 Hg Ag (1) + 221 163 161.7520242804 4401.4963484195 Hg B1g (4) + 222 48 161.7520242804 4401.4963484195 Hg Ag (1) + 223 130 176.6599248180 4807.1609456387 u B3u (3) + 224 198 176.6599248180 4807.1609456388 u B1u (5) + 225 199 176.6599248180 4807.1609456388 u B1u (5) + 226 276 176.6599248180 4807.1609456388 u Au (8) + 227 131 176.6599248180 4807.1609456388 u B3u (3) + 228 90 176.6599248180 4807.1609456388 u B2u (2) + 229 91 176.6599248180 4807.1609456388 u B2u (2) + 230 49 197.0616009745 5362.3187775360 Ag Ag (1) + 231 132 207.4953550200 5646.2356591693 T1u B3u (3) + 232 200 207.4953550200 5646.2356591694 T1u B1u (5) + 233 92 207.4953550200 5646.2356591694 T1u B2u (2) + 234 277 320.6312954611 8724.8211108313 Au (8) + 235 93 320.6312954611 8724.8211108313 B2u (2) + 236 201 320.6312954611 8724.8211108313 B1u (5) + 237 94 320.6312954611 8724.8211108314 B2u (2) + 238 133 320.6312954611 8724.8211108314 B3u (3) + 239 278 320.6312954611 8724.8211108314 Au (8) + 240 134 320.6312954611 8724.8211108314 B3u (3) + 241 202 320.6312954611 8724.8211108314 B2u (5) + 242 95 320.6312954611 8724.8211108314 B1u (2) + 243 135 320.6312954611 8724.8211108314 B3u (3) + 244 203 320.6312954611 8724.8211108315 B1u (5) + 245 232 374.4280734279 10188.7058617697 g B3g (6) + 246 164 374.4280734279 10188.7058617697 g B1g (4) + 247 50 374.4280734279 10188.7058617697 g Ag (1) + 248 51 374.4280734279 10188.7058617697 g Ag (1) + 249 260 374.4280734279 10188.7058617697 g B2g (7) + 250 165 374.4280734279 10188.7058617697 g B1g (4) + 251 233 374.4280734279 10188.7058617697 g B3g (6) + 252 261 374.4280734279 10188.7058617698 g B2g (7) + 253 52 374.4280734279 10188.7058617698 g Ag (1) + 254 53 393.7242318885 10713.7810277871 Hg Ag (1) + 255 166 393.7242318885 10713.7810277871 Hg B1g (4) + 256 234 393.7242318885 10713.7810277872 Hg B3g (6) + 257 262 393.7242318885 10713.7810277872 Hg B2g (7) + 258 54 393.7242318885 10713.7810277872 Hg Ag (1) + 259 55 438.1879444961 11923.7001589414 Ag Ag (1) + 260 136 489.2948022953 13314.3884608855 T1u B3u (3) + 261 96 489.2948022953 13314.3884608856 T1u B2u (2) + 262 204 489.2948022953 13314.3884608856 T1u B1u (5) + 263 137 531.7445822369 14469.5056981222 u B3u (3) + 264 279 531.7445822369 14469.5056981222 u Au (8) + 265 205 531.7445822369 14469.5056981222 u B1u (5) + 266 206 531.7445822369 14469.5056981223 u B1u (5) + 267 138 531.7445822369 14469.5056981223 u B3u (3) + 268 97 531.7445822369 14469.5056981223 u B2u (2) + 269 98 531.7445822369 14469.5056981223 u B2u (2) + 270 56 982.5086725645 26735.4201829777 Ag Ag (1) + 271 57 984.0931262687 26778.5353602028 Hg Ag (1) + 272 235 984.0931262687 26778.5353602028 Hg B3g (6) + 273 167 984.0931262687 26778.5353602028 Hg B1g (4) + 274 263 984.0931262687 26778.5353602029 Hg B2g (7) + 275 58 984.0931262687 26778.5353602030 Hg Ag (1) + 276 139 1181.0871584689 32139.0154979151 T1u B3u (3) + 277 99 1181.0871584689 32139.0154979151 T1u B2u (2) + 278 207 1181.0871584689 32139.0154979151 T1u B1u (5) + 279 59 3155.7921029940 85873.4688452625 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -15.5858558221 -424.1126983933 Ag Ag (1) + 2 2 -0.7393228561 -20.1179976924 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 100 0.0567058500 1.5430446240 T1u B3u (3) + 4 60 0.0567058500 1.5430446241 T1u B2u (2) + 5 168 0.0567058500 1.5430446241 T1u B1u (5) + 6 3 0.0901375056 2.4527662232 Ag Ag (1) + 7 169 0.1439584296 3.9173080226 T1u B1u (5) + 8 101 0.1439584296 3.9173080226 T1u B3u (3) + 9 61 0.1439584296 3.9173080226 T1u B2u (2) + 10 208 0.2718191213 7.3965743253 Hg B3g (6) + 11 4 0.2718191213 7.3965743253 Hg Ag (1) + 12 140 0.2718191213 7.3965743253 Hg B1g (4) + 13 5 0.2718191213 7.3965743253 Hg Ag (1) + 14 236 0.2718191213 7.3965743253 Hg B2g (7) + 15 102 0.3902505229 10.6192565998 T1u B3u (3) + 16 170 0.3902505229 10.6192565998 T1u B1u (5) + 17 62 0.3902505229 10.6192565998 T1u B2u (2) + 18 6 0.4814540839 13.1010316674 Ag Ag (1) + 19 264 0.6206892708 16.8898137191 u Au (8) + 20 63 0.6206892708 16.8898137191 u B2u (2) + 21 171 0.6206892708 16.8898137191 u B1u (5) + 22 103 0.6206892708 16.8898137191 u B3u (3) + 23 64 0.6206892708 16.8898137191 u B2u (2) + 24 104 0.6206892708 16.8898137191 u B3u (3) + 25 172 0.6206892708 16.8898137191 u B1u (5) + 26 209 0.8623252729 23.4650636153 Hg B3g (6) + 27 141 0.8623252729 23.4650636153 Hg B1g (4) + 28 237 0.8623252729 23.4650636153 Hg B2g (7) + 29 7 0.8623252729 23.4650636153 Hg Ag (1) + 30 8 0.8623252729 23.4650636153 Hg Ag (1) + 31 173 1.0390153013 28.2730437216 T1u B1u (5) + 32 65 1.0390153013 28.2730437216 T1u B2u (2) + 33 105 1.0390153013 28.2730437216 T1u B3u (3) + 34 9 1.6213182020 44.1183112069 Ag Ag (1) + 35 10 1.6390834909 44.6017292945 g Ag (1) + 36 210 1.6390834909 44.6017292945 g B3g (6) + 37 11 1.6390834909 44.6017292945 g Ag (1) + 38 211 1.6390834909 44.6017292945 g B3g (6) + 39 142 1.6390834909 44.6017292945 g B1g (4) + 40 12 1.6390834909 44.6017292945 g Ag (1) + 41 238 1.6390834909 44.6017292945 g B2g (7) + 42 143 1.6390834909 44.6017292945 g B1g (4) + 43 239 1.6390834909 44.6017292945 g B2g (7) + 44 265 1.8300851296 49.7991481153 u Au (8) + 45 66 1.8300851296 49.7991481153 u B2u (2) + 46 106 1.8300851296 49.7991481153 u B3u (3) + 47 174 1.8300851296 49.7991481153 u B1u (5) + 48 175 1.8300851296 49.7991481153 u B1u (5) + 49 107 1.8300851296 49.7991481153 u B3u (3) + 50 67 1.8300851296 49.7991481153 u B2u (2) + 51 13 2.1055548103 57.2950592130 Hg Ag (1) + 52 212 2.1055548103 57.2950592130 Hg B3g (6) + 53 14 2.1055548103 57.2950592130 Hg Ag (1) + 54 240 2.1055548103 57.2950592130 Hg B2g (7) + 55 144 2.1055548103 57.2950592130 Hg B1g (4) + 56 108 2.5539363845 69.4961421372 T1u B3u (3) + 57 176 2.5539363845 69.4961421372 T1u B1u (5) + 58 68 2.5539363845 69.4961421372 T1u B2u (2) + 59 69 3.4583063467 94.1052999135 B2u (2) + 60 109 3.4583063467 94.1052999135 B3u (3) + 61 177 3.4583063467 94.1052999135 B1u (5) + 62 70 3.4583063467 94.1052999135 B2u (2) + 63 110 3.4583063467 94.1052999135 B3u (3) + 64 178 3.4583063467 94.1052999135 B1u (5) + 65 71 3.4583063467 94.1052999135 B2u (2) + 66 179 3.4583063467 94.1052999135 B1u (5) + 67 266 3.4583063467 94.1052999135 Au (8) + 68 267 3.4583063467 94.1052999135 Au (8) + 69 111 3.4583063467 94.1052999135 B3u (3) + 70 268 4.2758622385 116.3521267380 u Au (8) + 71 112 4.2758622385 116.3521267380 u B3u (3) + 72 113 4.2758622385 116.3521267380 u B3u (3) + 73 72 4.2758622385 116.3521267380 u B2u (2) + 74 180 4.2758622385 116.3521267380 u B1u (5) + 75 73 4.2758622385 116.3521267380 u B2u (2) + 76 181 4.2758622385 116.3521267380 u B1u (5) + 77 15 4.3747993318 119.0443419158 g Ag (1) + 78 16 4.3747993318 119.0443419158 g Ag (1) + 79 241 4.3747993318 119.0443419158 g B2g (7) + 80 145 4.3747993318 119.0443419158 g B1g (4) + 81 213 4.3747993318 119.0443419158 g B3g (6) + 82 17 4.3747993318 119.0443419158 g Ag (1) + 83 242 4.3747993318 119.0443419158 g B2g (7) + 84 214 4.3747993318 119.0443419158 g B3g (6) + 85 146 4.3747993318 119.0443419158 g B1g (4) + 86 18 4.6903540433 127.6310221549 Ag Ag (1) + 87 19 4.8478725209 131.9173178409 Hg Ag (1) + 88 147 4.8478725209 131.9173178409 Hg B1g (4) + 89 20 4.8478725209 131.9173178409 Hg Ag (1) + 90 243 4.8478725209 131.9173178409 Hg B2g (7) + 91 215 4.8478725209 131.9173178409 Hg B3g (6) + 92 182 6.0865386757 165.6231374831 T1u B1u (5) + 93 74 6.0865386757 165.6231374831 T1u B2u (2) + 94 114 6.0865386757 165.6231374831 T1u B3u (3) + 95 21 7.2208733109 196.4899521454 XXXX XXXX (1) + 96 22 7.2208733109 196.4899521454 XXXX XXXX (1) + 97 148 7.2208733109 196.4899521454 XXXX XXXX (4) + 98 23 7.2208733109 196.4899521454 XXXX XXXX (1) + 99 24 7.2208733109 196.4899521454 XXXX XXXX (1) + 100 149 7.2208733109 196.4899521454 XXXX XXXX (4) + 101 216 7.2208733109 196.4899521454 XXXX XXXX (6) + 102 217 7.2208733109 196.4899521454 XXXX XXXX (6) + 103 244 7.2208733109 196.4899521454 XXXX XXXX (7) + 104 245 7.2208733109 196.4899521454 XXXX XXXX (7) + 105 150 7.2208733109 196.4899521454 XXXX XXXX (4) + 106 218 7.2208733109 196.4899521454 XXXX XXXX (6) + 107 246 7.2208733109 196.4899521454 XXXX XXXX (7) + 108 183 8.3908451463 228.3265043269 B1u (5) + 109 75 8.3908451463 228.3265043269 B2u (2) + 110 184 8.3908451463 228.3265043269 B1u (5) + 111 115 8.3908451463 228.3265043269 B3u (3) + 112 76 8.3908451463 228.3265043269 B2u (2) + 113 116 8.3908451463 228.3265043269 B3u (3) + 114 269 8.3908451463 228.3265043269 Au (8) + 115 185 8.3908451463 228.3265043269 B1u (5) + 116 270 8.3908451463 228.3265043269 Au (8) + 117 117 8.3908451463 228.3265043269 B3u (3) + 118 77 8.3908451463 228.3265043269 B2u (2) + 119 186 9.3619357523 254.7512231229 u B1u (5) + 120 118 9.3619357523 254.7512231229 u B3u (3) + 121 119 9.3619357523 254.7512231229 u B3u (3) + 122 271 9.3619357523 254.7512231229 u Au (8) + 123 78 9.3619357523 254.7512231229 u B2u (2) + 124 187 9.3619357523 254.7512231229 u B1u (5) + 125 79 9.3619357523 254.7512231229 u B2u (2) + 126 25 10.2293727768 278.3553845716 g Ag (1) + 127 247 10.2293727768 278.3553845716 g B2g (7) + 128 219 10.2293727768 278.3553845716 g B3g (6) + 129 248 10.2293727768 278.3553845716 g B2g (7) + 130 26 10.2293727768 278.3553845716 g Ag (1) + 131 151 10.2293727768 278.3553845716 g B1g (4) + 132 220 10.2293727768 278.3553845716 g B3g (6) + 133 27 10.2293727768 278.3553845716 g Ag (1) + 134 152 10.2293727768 278.3553845716 g B1g (4) + 135 28 11.2743241328 306.7899565531 Hg Ag (1) + 136 29 11.2743241328 306.7899565531 Hg Ag (1) + 137 153 11.2743241328 306.7899565531 Hg B1g (4) + 138 249 11.2743241328 306.7899565531 Hg B2g (7) + 139 221 11.2743241328 306.7899565531 Hg B3g (6) + 140 30 13.0944646999 356.3184993674 Ag Ag (1) + 141 80 14.6152179962 397.7003003704 T1u B2u (2) + 142 188 14.6152179962 397.7003003704 T1u B1u (5) + 143 120 14.6152179962 397.7003003704 T1u B3u (3) + 144 31 17.3299083273 471.5707797817 XXXX XXXX (1) + 145 154 17.3299083273 471.5707797817 XXXX XXXX (4) + 146 32 17.3299083273 471.5707797817 XXXX XXXX (1) + 147 222 17.3299083273 471.5707797817 XXXX XXXX (6) + 148 223 17.3299083273 471.5707797817 XXXX XXXX (6) + 149 250 17.3299083273 471.5707797817 XXXX XXXX (7) + 150 155 17.3299083273 471.5707797817 XXXX XXXX (4) + 151 33 17.3299083273 471.5707797817 XXXX XXXX (1) + 152 251 17.3299083273 471.5707797817 XXXX XXXX (7) + 153 224 17.3299083273 471.5707797817 XXXX XXXX (6) + 154 156 17.3299083273 471.5707797817 XXXX XXXX (4) + 155 34 17.3299083273 471.5707797817 XXXX XXXX (1) + 156 252 17.3299083273 471.5707797817 XXXX XXXX (7) + 157 81 20.2533884144 551.1227172924 B2u (2) + 158 121 20.2533884144 551.1227172924 B3u (3) + 159 189 20.2533884144 551.1227172924 B1u (5) + 160 272 20.2533884144 551.1227172924 Au (8) + 161 82 20.2533884144 551.1227172924 B2u (2) + 162 190 20.2533884144 551.1227172924 B1u (5) + 163 273 20.2533884144 551.1227172924 Au (8) + 164 122 20.2533884144 551.1227172924 B3u (3) + 165 191 20.2533884144 551.1227172924 B1u (5) + 166 83 20.2533884144 551.1227172924 B2u (2) + 167 123 20.2533884144 551.1227172924 B3u (3) + 168 192 20.7174789814 563.7512636451 u B1u (5) + 169 124 20.7174789814 563.7512636451 u B3u (3) + 170 84 20.7174789814 563.7512636451 u B2u (2) + 171 274 20.7174789814 563.7512636451 u Au (8) + 172 85 20.7174789814 563.7512636451 u B2u (2) + 173 193 20.7174789814 563.7512636451 u B1u (5) + 174 125 20.7174789814 563.7512636451 u B3u (3) + 175 157 23.9164781238 650.8004558050 g B1g (4) + 176 35 23.9164781238 650.8004558050 g Ag (1) + 177 253 23.9164781238 650.8004558050 g B2g (7) + 178 225 23.9164781238 650.8004558050 g B3g (6) + 179 36 23.9164781238 650.8004558050 g Ag (1) + 180 254 23.9164781238 650.8004558050 g B2g (7) + 181 37 23.9164781238 650.8004558050 g Ag (1) + 182 158 23.9164781238 650.8004558050 g B1g (4) + 183 226 23.9164781238 650.8004558050 g B3g (6) + 184 38 26.8640071814 731.0067990721 Hg Ag (1) + 185 227 26.8640071814 731.0067990721 Hg B3g (6) + 186 159 26.8640071814 731.0067990721 Hg B1g (4) + 187 39 26.8640071814 731.0067990721 Hg Ag (1) + 188 255 26.8640071814 731.0067990721 Hg B2g (7) + 189 40 34.8261915547 947.6688507579 Ag Ag (1) + 190 86 35.9140834349 977.2718938061 T1u B2u (2) + 191 194 35.9140834349 977.2718938061 T1u B1u (5) + 192 126 35.9140834349 977.2718938062 T1u B3u (3) + 193 275 59.1014237677 1608.2315016275 u Au (8) + 194 195 59.1014237677 1608.2315016275 u B1u (5) + 195 127 59.1014237677 1608.2315016275 u B3u (3) + 196 196 59.1014237677 1608.2315016275 u B1u (5) + 197 87 59.1014237677 1608.2315016275 u B2u (2) + 198 128 59.1014237677 1608.2315016275 u B3u (3) + 199 88 59.1014237677 1608.2315016275 u B2u (2) + 200 41 66.0267364684 1796.6788406922 Hg Ag (1) + 201 42 66.0267364684 1796.6788406922 Hg Ag (1) + 202 228 66.0267364684 1796.6788406922 Hg B3g (6) + 203 160 66.0267364684 1796.6788406922 Hg B1g (4) + 204 256 66.0267364684 1796.6788406922 Hg B2g (7) + 205 43 85.7700123845 2333.9206912169 Ag Ag (1) + 206 89 87.4861691066 2380.6196897559 T1u B2u (2) + 207 129 87.4861691066 2380.6196897559 T1u B3u (3) + 208 197 87.4861691066 2380.6196897560 T1u B1u (5) + 209 44 103.1052062290 2805.6352972329 g Ag (1) + 210 161 103.1052062290 2805.6352972329 g B1g (4) + 211 162 103.1052062290 2805.6352972329 g B1g (4) + 212 229 103.1052062290 2805.6352972329 g B3g (6) + 213 257 103.1052062290 2805.6352972330 g B2g (7) + 214 230 103.1052062290 2805.6352972330 g B3g (6) + 215 45 103.1052062290 2805.6352972330 g Ag (1) + 216 46 103.1052062290 2805.6352972330 g Ag (1) + 217 258 103.1052062290 2805.6352972330 g B2g (7) + 218 259 161.7632863508 4401.8028049368 Hg B2g (7) + 219 231 161.7632863508 4401.8028049368 Hg B3g (6) + 220 47 161.7632863508 4401.8028049369 Hg Ag (1) + 221 163 161.7632863508 4401.8028049369 Hg B1g (4) + 222 48 161.7632863508 4401.8028049369 Hg Ag (1) + 223 130 176.6715134978 4807.4762896481 u B3u (3) + 224 198 176.6715134978 4807.4762896481 u B1u (5) + 225 199 176.6715134978 4807.4762896481 u B1u (5) + 226 276 176.6715134978 4807.4762896481 u Au (8) + 227 131 176.6715134978 4807.4762896481 u B3u (3) + 228 90 176.6715134978 4807.4762896481 u B2u (2) + 229 91 176.6715134978 4807.4762896481 u B2u (2) + 230 49 197.0696425119 5362.5375988916 Ag Ag (1) + 231 132 207.5030327069 5646.4445796500 T1u B3u (3) + 232 200 207.5030327069 5646.4445796500 T1u B1u (5) + 233 92 207.5030327069 5646.4445796501 T1u B2u (2) + 234 93 320.6383848243 8725.0140222100 B2u (2) + 235 277 320.6383848243 8725.0140222100 Au (8) + 236 94 320.6383848243 8725.0140222100 B2u (2) + 237 201 320.6383848243 8725.0140222100 B1u (5) + 238 133 320.6383848243 8725.0140222100 B3u (3) + 239 134 320.6383848243 8725.0140222100 B3u (3) + 240 278 320.6383848243 8725.0140222100 Au (8) + 241 95 320.6383848243 8725.0140222100 B2u (2) + 242 202 320.6383848243 8725.0140222100 B1u (5) + 243 135 320.6383848243 8725.0140222101 B3u (3) + 244 203 320.6383848243 8725.0140222101 B1u (5) + 245 232 374.4333627482 10188.8497914926 g B3g (6) + 246 50 374.4333627482 10188.8497914927 g Ag (1) + 247 260 374.4333627482 10188.8497914927 g B2g (7) + 248 164 374.4333627482 10188.8497914927 g B1g (4) + 249 233 374.4333627482 10188.8497914927 g B3g (6) + 250 261 374.4333627482 10188.8497914927 g B2g (7) + 251 51 374.4333627482 10188.8497914927 g Ag (1) + 252 165 374.4333627482 10188.8497914927 g B1g (4) + 253 52 374.4333627482 10188.8497914928 g Ag (1) + 254 53 393.7282574620 10713.8905692135 Hg Ag (1) + 255 166 393.7282574620 10713.8905692135 Hg B1g (4) + 256 234 393.7282574620 10713.8905692135 Hg B3g (6) + 257 262 393.7282574620 10713.8905692135 Hg B2g (7) + 258 54 393.7282574620 10713.8905692135 Hg Ag (1) + 259 55 438.1912390629 11923.7898086618 Ag Ag (1) + 260 136 489.2976611210 13314.4662534868 T1u B3u (3) + 261 96 489.2976611210 13314.4662534869 T1u B2u (2) + 262 204 489.2976611210 13314.4662534869 T1u B1u (5) + 263 137 531.7475510380 14469.5864833073 u B3u (3) + 264 279 531.7475510380 14469.5864833073 u Au (8) + 265 205 531.7475510380 14469.5864833073 u B1u (5) + 266 206 531.7475510380 14469.5864833074 u B1u (5) + 267 97 531.7475510380 14469.5864833074 u B2u (2) + 268 138 531.7475510380 14469.5864833074 u B3u (3) + 269 98 531.7475510381 14469.5864833075 u B2u (2) + 270 56 982.5098820378 26735.4530944201 Ag Ag (1) + 271 57 984.0943438523 26778.5684923351 Hg Ag (1) + 272 235 984.0943438523 26778.5684923351 Hg B3g (6) + 273 167 984.0943438523 26778.5684923352 Hg B1g (4) + 274 263 984.0943438523 26778.5684923352 Hg B2g (7) + 275 58 984.0943438523 26778.5684923353 Hg Ag (1) + 276 99 1181.0880832861 32139.0406634681 T1u B2u (2) + 277 139 1181.0880832861 32139.0406634681 T1u B3u (3) + 278 207 1181.0880832861 32139.0406634682 T1u B1u (5) + 279 59 3155.7924196587 85873.4774621461 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 21.65/ 12.79 seconds. +--executable xvscf finished with status 0 in 12.88 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 28610 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 1840768 AO integrals were read. + 2834344 MO integrals (Spin case AAAA) were written to HF2AA. + 2834344 MO integrals (Spin case BBBB) were written to HF2BB. + 5663104 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 9616124 AO integrals were read. + 12758976 MO integrals (Spin case AAAA) were written to HF2AA. + 12758976 MO integrals (Spin case BBBB) were written to HF2BB. + 25517952 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17046861 AO integrals were read. + 24232602 MO integrals (Spin case AAAA) were written to HF2AA. + 24232602 MO integrals (Spin case BBBB) were written to HF2BB. + 48431728 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 42389562 AO integrals were read. + 56067264 MO integrals (Spin case AAAA) were written to HF2AA. + 56067263 MO integrals (Spin case BBBB) were written to HF2BB. + 112134526 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -15.6725594 1 141 0.2639379 4 + 2 -1.1510337 1 142 0.8015241 4 + 3 -0.5675890 2 143 1.6288154 4 + 4 -0.5675890 3 144 1.6288154 4 + 5 -0.5675890 5 145 1.9851764 4 + 6 0.0808860 1 146 4.3388037 4 + 7 0.2639379 1 147 4.3388037 4 + 8 0.2639379 1 148 4.7238831 4 + 9 0.4423436 1 149 7.2023351 4 + 10 0.8015241 1 150 7.2023351 4 + 11 0.8015241 1 151 7.2023351 4 + 12 1.5468308 1 152 10.1733638 4 + 13 1.6288154 1 153 10.1733638 4 + 14 1.6288154 1 154 11.1809989 4 + 15 1.6288154 1 155 17.2976279 4 + 16 1.9851764 1 156 17.2976279 4 + 17 1.9851764 1 157 17.2976279 4 + 18 4.3388037 1 158 23.8625083 4 + 19 4.3388037 1 159 23.8625083 4 + 20 4.3388037 1 160 26.8075943 4 + 21 4.6052177 1 161 65.9992111 4 + 22 4.7238831 1 162 103.0820977 4 + 23 4.7238831 1 163 103.0820977 4 + 24 7.2023351 1 164 161.7520243 4 + 25 7.2023351 1 165 374.4280734 4 + 26 7.2023351 1 166 374.4280734 4 + 27 7.2023351 1 167 393.7242319 4 + 28 10.1733638 1 168 984.0931263 4 + 29 10.1733638 1 169 0.0724431 5 + 30 10.1733638 1 170 0.3065095 5 + 31 11.1809989 1 171 0.6152418 5 + 32 11.1809989 1 172 0.6152418 5 + 33 13.0284098 1 173 0.9334884 5 + 34 17.2976279 1 174 1.7956849 5 + 35 17.2976279 1 175 1.7956849 5 + 36 17.2976279 1 176 2.4451630 5 + 37 17.2976279 1 177 3.4446131 5 + 38 23.8625083 1 178 3.4446131 5 + 39 23.8625083 1 179 3.4446131 5 + 40 23.8625083 1 180 4.2079949 5 + 41 26.8075943 1 181 4.2079949 5 + 42 26.8075943 1 182 5.9937553 5 + 43 34.7885352 1 183 8.3581975 5 + 44 65.9992111 1 184 8.3581975 5 + 45 65.9992111 1 185 8.3581975 5 + 46 85.7518583 1 186 9.2845151 5 + 47 103.0820977 1 187 9.2845151 5 + 48 103.0820977 1 188 14.5488707 5 + 49 103.0820977 1 189 20.2081811 5 + 50 161.7520243 1 190 20.2081811 5 + 51 161.7520243 1 191 20.2081811 5 + 52 197.0616010 1 192 20.6536028 5 + 53 374.4280734 1 193 20.6536028 5 + 54 374.4280734 1 194 35.8756982 5 + 55 374.4280734 1 195 59.0669344 5 + 56 393.7242319 1 196 59.0669344 5 + 57 393.7242319 1 197 87.4678172 5 + 58 438.1879445 1 198 176.6599248 5 + 59 982.5086726 1 199 176.6599248 5 + 60 984.0931263 1 200 207.4953550 5 + 61 984.0931263 1 201 320.6312955 5 + 62 3155.7921030 1 202 320.6312955 5 + 63 0.0724431 2 203 320.6312955 5 + 64 0.3065095 2 204 489.2948023 5 + 65 0.6152418 2 205 531.7445822 5 + 66 0.6152418 2 206 531.7445822 5 + 67 0.9334884 2 207 1181.0871585 5 + 68 1.7956849 2 208 0.2639379 6 + 69 1.7956849 2 209 0.8015241 6 + 70 2.4451630 2 210 1.6288154 6 + 71 3.4446131 2 211 1.6288154 6 + 72 3.4446131 2 212 1.9851764 6 + 73 3.4446131 2 213 4.3388037 6 + 74 4.2079949 2 214 4.3388037 6 + 75 4.2079949 2 215 4.7238831 6 + 76 5.9937553 2 216 7.2023351 6 + 77 8.3581975 2 217 7.2023351 6 + 78 8.3581975 2 218 7.2023351 6 + 79 8.3581975 2 219 10.1733638 6 + 80 9.2845151 2 220 10.1733638 6 + 81 9.2845151 2 221 11.1809989 6 + 82 14.5488707 2 222 17.2976279 6 + 83 20.2081811 2 223 17.2976279 6 + 84 20.2081811 2 224 17.2976279 6 + 85 20.2081811 2 225 23.8625083 6 + 86 20.6536028 2 226 23.8625083 6 + 87 20.6536028 2 227 26.8075943 6 + 88 35.8756982 2 228 65.9992111 6 + 89 59.0669344 2 229 103.0820977 6 + 90 59.0669344 2 230 103.0820977 6 + 91 87.4678172 2 231 161.7520243 6 + 92 176.6599248 2 232 374.4280734 6 + 93 176.6599248 2 233 374.4280734 6 + 94 207.4953550 2 234 393.7242319 6 + 95 320.6312955 2 235 984.0931263 6 + 96 320.6312955 2 236 0.2639379 7 + 97 320.6312955 2 237 0.8015241 7 + 98 489.2948023 2 238 1.6288154 7 + 99 531.7445822 2 239 1.6288154 7 + 100 531.7445822 2 240 1.9851764 7 + 101 1181.0871585 2 241 4.3388037 7 + 102 0.0724431 3 242 4.3388037 7 + 103 0.3065095 3 243 4.7238831 7 + 104 0.6152418 3 244 7.2023351 7 + 105 0.6152418 3 245 7.2023351 7 + 106 0.9334884 3 246 7.2023351 7 + 107 1.7956849 3 247 10.1733638 7 + 108 1.7956849 3 248 10.1733638 7 + 109 2.4451630 3 249 11.1809989 7 + 110 3.4446131 3 250 17.2976279 7 + 111 3.4446131 3 251 17.2976279 7 + 112 3.4446131 3 252 17.2976279 7 + 113 4.2079949 3 253 23.8625083 7 + 114 4.2079949 3 254 23.8625083 7 + 115 5.9937553 3 255 26.8075943 7 + 116 8.3581975 3 256 65.9992111 7 + 117 8.3581975 3 257 103.0820977 7 + 118 8.3581975 3 258 103.0820977 7 + 119 9.2845151 3 259 161.7520243 7 + 120 9.2845151 3 260 374.4280734 7 + 121 14.5488707 3 261 374.4280734 7 + 122 20.2081811 3 262 393.7242319 7 + 123 20.2081811 3 263 984.0931263 7 + 124 20.2081811 3 264 0.6152418 8 + 125 20.6536028 3 265 1.7956849 8 + 126 20.6536028 3 266 3.4446131 8 + 127 35.8756982 3 267 3.4446131 8 + 128 59.0669344 3 268 4.2079949 8 + 129 59.0669344 3 269 8.3581975 8 + 130 87.4678172 3 270 8.3581975 8 + 131 176.6599248 3 271 9.2845151 8 + 132 176.6599248 3 272 20.2081811 8 + 133 207.4953550 3 273 20.2081811 8 + 134 320.6312955 3 274 20.6536028 8 + 135 320.6312955 3 275 59.0669344 8 + 136 320.6312955 3 276 176.6599248 8 + 137 489.2948023 3 277 320.6312955 8 + 138 531.7445822 3 278 320.6312955 8 + 139 531.7445822 3 279 531.7445822 8 + 140 1181.0871585 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -15.5858558 1 141 0.8623253 4 + 2 -0.7393229 1 142 1.6390835 4 + 3 0.0901375 1 143 1.6390835 4 + 4 0.2718191 1 144 2.1055548 4 + 5 0.2718191 1 145 4.3747993 4 + 6 0.4814541 1 146 4.3747993 4 + 7 0.8623253 1 147 4.8478725 4 + 8 0.8623253 1 148 7.2208733 4 + 9 1.6213182 1 149 7.2208733 4 + 10 1.6390835 1 150 7.2208733 4 + 11 1.6390835 1 151 10.2293728 4 + 12 1.6390835 1 152 10.2293728 4 + 13 2.1055548 1 153 11.2743241 4 + 14 2.1055548 1 154 17.3299083 4 + 15 4.3747993 1 155 17.3299083 4 + 16 4.3747993 1 156 17.3299083 4 + 17 4.3747993 1 157 23.9164781 4 + 18 4.6903540 1 158 23.9164781 4 + 19 4.8478725 1 159 26.8640072 4 + 20 4.8478725 1 160 66.0267365 4 + 21 7.2208733 1 161 103.1052062 4 + 22 7.2208733 1 162 103.1052062 4 + 23 7.2208733 1 163 161.7632864 4 + 24 7.2208733 1 164 374.4333627 4 + 25 10.2293728 1 165 374.4333627 4 + 26 10.2293728 1 166 393.7282575 4 + 27 10.2293728 1 167 984.0943439 4 + 28 11.2743241 1 168 0.0567058 5 + 29 11.2743241 1 169 0.1439584 5 + 30 13.0944647 1 170 0.3902505 5 + 31 17.3299083 1 171 0.6206893 5 + 32 17.3299083 1 172 0.6206893 5 + 33 17.3299083 1 173 1.0390153 5 + 34 17.3299083 1 174 1.8300851 5 + 35 23.9164781 1 175 1.8300851 5 + 36 23.9164781 1 176 2.5539364 5 + 37 23.9164781 1 177 3.4583063 5 + 38 26.8640072 1 178 3.4583063 5 + 39 26.8640072 1 179 3.4583063 5 + 40 34.8261916 1 180 4.2758622 5 + 41 66.0267365 1 181 4.2758622 5 + 42 66.0267365 1 182 6.0865387 5 + 43 85.7700124 1 183 8.3908451 5 + 44 103.1052062 1 184 8.3908451 5 + 45 103.1052062 1 185 8.3908451 5 + 46 103.1052062 1 186 9.3619358 5 + 47 161.7632864 1 187 9.3619358 5 + 48 161.7632864 1 188 14.6152180 5 + 49 197.0696425 1 189 20.2533884 5 + 50 374.4333627 1 190 20.2533884 5 + 51 374.4333627 1 191 20.2533884 5 + 52 374.4333627 1 192 20.7174790 5 + 53 393.7282575 1 193 20.7174790 5 + 54 393.7282575 1 194 35.9140834 5 + 55 438.1912391 1 195 59.1014238 5 + 56 982.5098820 1 196 59.1014238 5 + 57 984.0943439 1 197 87.4861691 5 + 58 984.0943439 1 198 176.6715135 5 + 59 3155.7924197 1 199 176.6715135 5 + 60 0.0567058 2 200 207.5030327 5 + 61 0.1439584 2 201 320.6383848 5 + 62 0.3902505 2 202 320.6383848 5 + 63 0.6206893 2 203 320.6383848 5 + 64 0.6206893 2 204 489.2976611 5 + 65 1.0390153 2 205 531.7475510 5 + 66 1.8300851 2 206 531.7475510 5 + 67 1.8300851 2 207 1181.0880833 5 + 68 2.5539364 2 208 0.2718191 6 + 69 3.4583063 2 209 0.8623253 6 + 70 3.4583063 2 210 1.6390835 6 + 71 3.4583063 2 211 1.6390835 6 + 72 4.2758622 2 212 2.1055548 6 + 73 4.2758622 2 213 4.3747993 6 + 74 6.0865387 2 214 4.3747993 6 + 75 8.3908451 2 215 4.8478725 6 + 76 8.3908451 2 216 7.2208733 6 + 77 8.3908451 2 217 7.2208733 6 + 78 9.3619358 2 218 7.2208733 6 + 79 9.3619358 2 219 10.2293728 6 + 80 14.6152180 2 220 10.2293728 6 + 81 20.2533884 2 221 11.2743241 6 + 82 20.2533884 2 222 17.3299083 6 + 83 20.2533884 2 223 17.3299083 6 + 84 20.7174790 2 224 17.3299083 6 + 85 20.7174790 2 225 23.9164781 6 + 86 35.9140834 2 226 23.9164781 6 + 87 59.1014238 2 227 26.8640072 6 + 88 59.1014238 2 228 66.0267365 6 + 89 87.4861691 2 229 103.1052062 6 + 90 176.6715135 2 230 103.1052062 6 + 91 176.6715135 2 231 161.7632864 6 + 92 207.5030327 2 232 374.4333627 6 + 93 320.6383848 2 233 374.4333627 6 + 94 320.6383848 2 234 393.7282575 6 + 95 320.6383848 2 235 984.0943439 6 + 96 489.2976611 2 236 0.2718191 7 + 97 531.7475510 2 237 0.8623253 7 + 98 531.7475510 2 238 1.6390835 7 + 99 1181.0880833 2 239 1.6390835 7 + 100 0.0567058 3 240 2.1055548 7 + 101 0.1439584 3 241 4.3747993 7 + 102 0.3902505 3 242 4.3747993 7 + 103 0.6206893 3 243 4.8478725 7 + 104 0.6206893 3 244 7.2208733 7 + 105 1.0390153 3 245 7.2208733 7 + 106 1.8300851 3 246 7.2208733 7 + 107 1.8300851 3 247 10.2293728 7 + 108 2.5539364 3 248 10.2293728 7 + 109 3.4583063 3 249 11.2743241 7 + 110 3.4583063 3 250 17.3299083 7 + 111 3.4583063 3 251 17.3299083 7 + 112 4.2758622 3 252 17.3299083 7 + 113 4.2758622 3 253 23.9164781 7 + 114 6.0865387 3 254 23.9164781 7 + 115 8.3908451 3 255 26.8640072 7 + 116 8.3908451 3 256 66.0267365 7 + 117 8.3908451 3 257 103.1052062 7 + 118 9.3619358 3 258 103.1052062 7 + 119 9.3619358 3 259 161.7632864 7 + 120 14.6152180 3 260 374.4333627 7 + 121 20.2533884 3 261 374.4333627 7 + 122 20.2533884 3 262 393.7282575 7 + 123 20.2533884 3 263 984.0943439 7 + 124 20.7174790 3 264 0.6206893 8 + 125 20.7174790 3 265 1.8300851 8 + 126 35.9140834 3 266 3.4583063 8 + 127 59.1014238 3 267 3.4583063 8 + 128 59.1014238 3 268 4.2758622 8 + 129 87.4861691 3 269 8.3908451 8 + 130 176.6715135 3 270 8.3908451 8 + 131 176.6715135 3 271 9.3619358 8 + 132 207.5030327 3 272 20.2533884 8 + 133 320.6383848 3 273 20.2533884 8 + 134 320.6383848 3 274 20.7174790 8 + 135 320.6383848 3 275 59.1014238 8 + 136 489.2976611 3 276 176.6715135 8 + 137 531.7475510 3 277 320.6383848 8 + 138 531.7475510 3 278 320.6383848 8 + 139 1181.0880833 3 279 531.7475510 8 + 140 0.2718191 4 +------------------------------------------------------------------------ + -15.6725593876027 -1.15103369401287 -0.567589020558411 + -0.567589020558323 -0.567589020558281 8.088603518757463E-002 + 0.263937883727938 0.263937883727956 0.442343634754922 + 0.801524086433831 0.801524086433885 1.54683080495299 + 1.62881540344891 1.62881540344892 1.62881540344892 + 1.98517639472087 1.98517639472087 4.33880372766530 + 4.33880372766532 4.33880372766534 4.60521767055829 + 4.72388306249470 4.72388306249479 7.20233506757121 + 7.20233506757123 7.20233506757125 7.20233506757127 + 10.1733638350305 10.1733638350306 10.1733638350306 + 11.1809988749914 11.1809988749916 13.0284098437321 + 17.2976278724422 17.2976278724422 17.2976278724422 + 17.2976278724423 23.8625082640681 23.8625082640682 + 23.8625082640682 26.8075943341663 26.8075943341666 + 34.7885351511639 65.9992111247247 65.9992111247250 + 85.7518582893100 103.082097738312 103.082097738312 + 103.082097738312 161.752024280378 161.752024280379 + 197.061600974540 374.428073427891 374.428073427892 + 374.428073427895 393.724231888450 393.724231888453 + 438.187944496105 982.508672564500 984.093126268722 + 984.093126268728 3155.79210299402 7.244306459204691E-002 + 0.306509543905232 0.615241776820541 0.615241776820544 + 0.933488387976487 1.79568494619527 1.79568494619532 + 2.44516299587490 3.44461312687566 3.44461312687568 + 3.44461312687569 4.20799485103649 4.20799485103653 + 5.99375534465657 8.35819745463414 8.35819745463418 + 8.35819745463423 9.28451506227386 9.28451506227393 + 14.5488706521865 20.2081810506739 20.2081810506740 + 20.2081810506740 20.6536028337234 20.6536028337236 + 35.8756982049938 59.0669343512497 59.0669343512498 + 87.4678172356704 176.659924818038 176.659924818038 + 207.495355020040 320.631295461125 320.631295461125 + 320.631295461127 489.294802295336 531.744582236943 + 531.744582236945 1181.08715846895 7.244306459194683E-002 + 0.306509543905190 0.615241776820541 0.615241776820566 + 0.933488387976547 1.79568494619529 1.79568494619530 + 2.44516299587489 3.44461312687568 3.44461312687568 + 3.44461312687570 4.20799485103647 4.20799485103653 + 5.99375534465669 8.35819745463417 8.35819745463419 + 8.35819745463424 9.28451506227385 9.28451506227387 + 14.5488706521867 20.2081810506739 20.2081810506739 + 20.2081810506740 20.6536028337235 20.6536028337236 + 35.8756982049940 59.0669343512494 59.0669343512498 + 87.4678172356707 176.659924818036 176.659924818038 + 207.495355020037 320.631295461126 320.631295461127 + 320.631295461128 489.294802295334 531.744582236940 + 531.744582236943 1181.08715846895 0.263937883727982 + 0.801524086433848 1.62881540344892 1.62881540344893 + 1.98517639472087 4.33880372766533 4.33880372766537 + 4.72388306249486 7.20233506757122 7.20233506757125 + 7.20233506757128 10.1733638350305 10.1733638350306 + 11.1809988749916 17.2976278724422 17.2976278724422 + 17.2976278724423 23.8625082640681 23.8625082640683 + 26.8075943341666 65.9992111247250 103.082097738311 + 103.082097738312 161.752024280378 374.428073427891 + 374.428073427893 393.724231888451 984.093126268724 + 7.244306459196478E-002 0.306509543905237 0.615241776820543 + 0.615241776820577 0.933488387976637 1.79568494619527 + 1.79568494619530 2.44516299587496 3.44461312687568 + 3.44461312687569 3.44461312687570 4.20799485103652 + 4.20799485103658 5.99375534465661 8.35819745463413 + 8.35819745463415 8.35819745463421 9.28451506227376 + 9.28451506227387 14.5488706521866 20.2081810506739 + 20.2081810506740 20.2081810506740 20.6536028337234 + 20.6536028337236 35.8756982049937 59.0669343512494 + 59.0669343512497 87.4678172356711 176.659924818036 + 176.659924818037 207.495355020038 320.631295461125 + 320.631295461127 320.631295461129 489.294802295337 + 531.744582236941 531.744582236942 1181.08715846895 + 0.263937883727966 0.801524086433860 1.62881540344892 + 1.62881540344893 1.98517639472086 4.33880372766533 + 4.33880372766536 4.72388306249479 7.20233506757123 + 7.20233506757126 7.20233506757130 10.1733638350305 + 10.1733638350306 11.1809988749915 17.2976278724422 + 17.2976278724422 17.2976278724423 23.8625082640683 + 23.8625082640684 26.8075943341667 65.9992111247254 + 103.082097738312 103.082097738312 161.752024280378 + 374.428073427890 374.428073427893 393.724231888452 + 984.093126268723 0.263937883727940 0.801524086433849 + 1.62881540344892 1.62881540344893 1.98517639472087 + 4.33880372766531 4.33880372766536 4.72388306249483 + 7.20233506757126 7.20233506757127 7.20233506757129 + 10.1733638350306 10.1733638350306 11.1809988749915 + 17.2976278724422 17.2976278724422 17.2976278724423 + 23.8625082640683 23.8625082640683 26.8075943341667 + 65.9992111247258 103.082097738312 103.082097738312 + 161.752024280378 374.428073427892 374.428073427893 + 393.724231888453 984.093126268724 0.615241776820554 + 1.79568494619501 3.44461312687566 3.44461312687571 + 4.20799485103652 8.35819745463420 8.35819745463424 + 9.28451506227399 20.2081810506740 20.2081810506740 + 20.6536028337238 59.0669343512492 176.659924818037 + 320.631295461125 320.631295461126 531.744582236940 + -15.5858558221386 -0.739322856051972 9.013750558365646E-002 + 0.271819121305521 0.271819121305536 0.481454083933176 + 0.862325272859222 0.862325272859236 1.62131820195954 + 1.63908349086356 1.63908349086357 1.63908349086357 + 2.10555481030863 2.10555481030871 4.37479933180341 + 4.37479933180344 4.37479933180346 4.69035404333211 + 4.84787252091443 4.84787252091447 7.22087331088953 + 7.22087331088955 7.22087331088957 7.22087331088957 + 10.2293727768196 10.2293727768196 10.2293727768197 + 11.2743241327859 11.2743241327861 13.0944646999244 + 17.3299083273253 17.3299083273253 17.3299083273254 + 17.3299083273254 23.9164781238192 23.9164781238193 + 23.9164781238194 26.8640071813518 26.8640071813521 + 34.8261915547426 66.0267364683928 66.0267364683930 + 85.7700123844831 103.105206228983 103.105206228984 + 103.105206228984 161.763286350846 161.763286350847 + 197.069642511877 374.433362748205 374.433362748207 + 374.433362748208 393.728257462040 393.728257462042 + 438.191239062908 982.509882037826 984.094343852253 + 984.094343852261 3155.79241965868 5.670584995139806E-002 + 0.143958429641255 0.390250522865880 0.620689270765692 + 0.620689270765701 1.03901530127939 1.83008512956713 + 1.83008512956717 2.55393638447562 3.45830634665707 + 3.45830634665709 3.45830634665710 4.27586223852152 + 4.27586223852154 6.08653867568946 8.39084514633396 + 8.39084514633399 8.39084514633405 9.36193575233313 + 9.36193575233320 14.6152179962461 20.2533884143658 + 20.2533884143659 20.2533884143659 20.7174789814289 + 20.7174789814290 35.9140834348811 59.1014237676544 + 59.1014237676546 87.4861691065631 176.671513497845 + 176.671513497845 207.503032706895 320.638384824271 + 320.638384824271 320.638384824273 489.297661121003 + 531.747551038048 531.747551038050 1181.08808328606 + 5.670584995136486E-002 0.143958429641211 0.390250522865831 + 0.620689270765699 0.620689270765705 1.03901530127941 + 1.83008512956713 1.83008512956715 2.55393638447553 + 3.45830634665708 3.45830634665709 3.45830634665716 + 4.27586223852149 4.27586223852151 6.08653867568965 + 8.39084514633398 8.39084514633401 8.39084514633404 + 9.36193575233308 9.36193575233308 14.6152179962463 + 20.2533884143658 20.2533884143659 20.2533884143659 + 20.7174789814289 20.7174789814291 35.9140834348819 + 59.1014237676542 59.1014237676545 87.4861691065637 + 176.671513497843 176.671513497844 207.503032706893 + 320.638384824272 320.638384824273 320.638384824274 + 489.297661121000 531.747551038045 531.747551038049 + 1181.08808328606 0.271819121305523 0.862325272859216 + 1.63908349086357 1.63908349086358 2.10555481030873 + 4.37479933180344 4.37479933180348 4.84787252091444 + 7.22087331088955 7.22087331088958 7.22087331088962 + 10.2293727768196 10.2293727768197 11.2743241327861 + 17.3299083273253 17.3299083273254 17.3299083273254 + 23.9164781238191 23.9164781238194 26.8640071813521 + 66.0267364683934 103.105206228983 103.105206228984 + 161.763286350846 374.433362748206 374.433362748207 + 393.728257462040 984.094343852255 5.670584995141476E-002 + 0.143958429641162 0.390250522865835 0.620689270765696 + 0.620689270765708 1.03901530127935 1.83008512956714 + 1.83008512956714 2.55393638447561 3.45830634665709 + 3.45830634665710 3.45830634665712 4.27586223852154 + 4.27586223852159 6.08653867568943 8.39084514633395 + 8.39084514633397 8.39084514633403 9.36193575233306 + 9.36193575233318 14.6152179962461 20.2533884143658 + 20.2533884143659 20.2533884143659 20.7174789814289 + 20.7174789814290 35.9140834348814 59.1014237676540 + 59.1014237676543 87.4861691065652 176.671513497843 + 176.671513497844 207.503032706894 320.638384824272 + 320.638384824273 320.638384824275 489.297661121005 + 531.747551038046 531.747551038047 1181.08808328606 + 0.271819121305509 0.862325272859213 1.63908349086356 + 1.63908349086357 2.10555481030869 4.37479933180345 + 4.37479933180346 4.84787252091459 7.22087331088959 + 7.22087331088960 7.22087331088963 10.2293727768196 + 10.2293727768197 11.2743241327861 17.3299083273253 + 17.3299083273253 17.3299083273254 23.9164781238193 + 23.9164781238195 26.8640071813521 66.0267364683932 + 103.105206228984 103.105206228984 161.763286350846 + 374.433362748203 374.433362748206 393.728257462041 + 984.094343852255 0.271819121305539 0.862325272859221 + 1.63908349086357 1.63908349086358 2.10555481030872 + 4.37479933180344 4.37479933180346 4.84787252091451 + 7.22087331088960 7.22087331088961 7.22087331088964 + 10.2293727768196 10.2293727768196 11.2743241327861 + 17.3299083273254 17.3299083273254 17.3299083273255 + 23.9164781238193 23.9164781238194 26.8640071813522 + 66.0267364683938 103.105206228984 103.105206228985 + 161.763286350845 374.433362748206 374.433362748206 + 393.728257462042 984.094343852256 0.620689270765473 + 1.83008512956707 3.45830634665712 3.45830634665714 + 4.27586223852145 8.39084514633402 8.39084514633404 + 9.36193575233310 20.2533884143659 20.2533884143659 + 20.7174789814290 59.1014237676540 176.671513497844 + 320.638384824271 320.638384824273 531.747551038045 + @CHECKOUT-I, Total execution time (CPU/WALL): 138.03/ 313.44 seconds. +--executable xvtran finished with status 0 in 313.56 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 28610 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 89153689 + PPPH 6539130 + PPHH 122565 + PHPH 74787 + PHHH 2982 + HHHH 33 + + TOTAL 95893186 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 93126423 + PPPH 2728422 + PPHH 21591 + PHPH 16401 + PHHH 342 + HHHH 6 + + TOTAL 95893185 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 182198603 + PPPH1H 6684093 + PPPH2H 2668974 + PPHH 101086 + PHPH1P 16041 + PHPH2P 76470 + PHHH1P 693 + PHHH2P 1332 + HHHH 18 + + TOTAL 191747310 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -54.400923661031 a.u. + E2(AA) = -0.036704963316 a.u. + E2(BB) = -0.000987759618 a.u. + E2(AB) = -0.129033091532 a.u. + E2(SINGLE) = -0.002276549452 a.u. + E2(TOT) = -0.166725814467 a.u. + Total MP2 energy = -54.569926024950 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 106 67]-0.01379 [ 5 3 173 67]-0.01379 [ 5 4 173 106]-0.01379 +[ 4 3 142 10]-0.01237 [ 5 4 237 11] 0.01203 [ 4 3 106 64] 0.01156 +[ 5 3 173 64] 0.01156 [ 4 3 103 67] 0.01156 [ 5 4 173 103] 0.01156 +[ 5 3 170 67] 0.01156 [ 5 4 170 106] 0.01156 [ 4 3 145 17]-0.01129 +[ 4 3 103 64]-0.01119 [ 5 3 170 64]-0.01119 [ 5 4 170 103]-0.01119 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 47778 symmetry allowed elements): 0.0868996592. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 182 169] 0.00104 [ 2 1 114 101] 0.00104 [ 2 1 74 61] 0.00104 +[ 2 1 182 170] 0.00098 [ 2 1 74 62] 0.00098 [ 2 1 114 102] 0.00098 +[ 2 1 80 65] 0.00093 [ 2 1 188 173] 0.00093 [ 2 1 120 105] 0.00093 +[ 2 1 188 169]-0.00091 [ 2 1 120 101]-0.00091 [ 2 1 80 61]-0.00091 +[ 2 1 74 65]-0.00090 [ 2 1 114 105]-0.00090 [ 2 1 182 173]-0.00090 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0055553162. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 11 169] 0.01828 [ 3 2 10 61] 0.01778 [ 5 2 16 169]-0.01663 +[ 3 2 17 61]-0.01645 [ 3 2 209 169] 0.01619 [ 3 2 142 101] 0.01619 +[ 4 2 237 169] 0.01619 [ 4 2 142 61] 0.01619 [ 5 2 237 101] 0.01619 +[ 5 2 209 61] 0.01619 [ 3 2 212 169]-0.01483 [ 4 2 240 169]-0.01483 +[ 3 2 145 101]-0.01483 [ 5 2 240 101]-0.01483 [ 4 2 145 61]-0.01483 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 101086 symmetry allowed elements): 0.1402939560. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 71.89/ 149.44 seconds. +--executable xintprc finished with status 0 in 150.06 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 28610 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.169049551420 a.u. + The total correlation energy is -0.179517224536 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.41480907E-02. + Largest element of DIIS residual : 0.41480907E-02. + The total correlation energy is -0.182004928536 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.14105288E-02. + Largest element of DIIS residual : -0.14820167E-02. + The total correlation energy is -0.182734879054 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.48106352E-03. + Largest element of DIIS residual : 0.63482162E-03. + The total correlation energy is -0.182850806481 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.27548475E-03. + Largest element of DIIS residual : 0.13811253E-03. + The total correlation energy is -0.182864197983 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.96524385E-04. + Largest element of DIIS residual : 0.44310491E-04. + The total correlation energy is -0.182863295136 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.20201163E-04. + Largest element of DIIS residual : 0.14212615E-04. + The total correlation energy is -0.182863828341 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.53818987E-05. + Largest element of DIIS residual : -0.32290473E-05. + The total correlation energy is -0.182863966191 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.16525487E-05. + Largest element of DIIS residual : 0.91695981E-06. + The total correlation energy is -0.182863953393 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.31752608E-06. + Largest element of DIIS residual : -0.12345314E-06. + The total correlation energy is -0.182863926334 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.63372755E-07. + Largest element of DIIS residual : 0.43521343E-07. + The total correlation energy is -0.182863921537 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.26005943E-07. + Largest element of DIIS residual : 0.24627384E-07. + The total correlation energy is -0.182863919729 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10950524E-07. + Largest element of DIIS residual : 0.57993266E-08. + The total correlation energy is -0.182863919269 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.36026650E-08. + Largest element of DIIS residual : -0.21462249E-08. + The total correlation energy is -0.182863919219 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.11368223E-08. + Largest element of DIIS residual : -0.68185937E-09. + The total correlation energy is -0.182863919189 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.38788465E-09. + Largest element of DIIS residual : -0.17232384E-09. + The total correlation energy is -0.182863919184 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.82167590E-10. + Largest element of DIIS residual : -0.10898372E-09. + Amplitude equations converged in 16iterations. + The total correlation energy is -0.182863919183 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ] 0.02140 [ 2 12 ]-0.01377 [ 2 6 ]-0.01364 +[ 4 109 ] 0.00386 [ 3 70 ] 0.00386 [ 5 176 ] 0.00386 +[ 5 173 ]-0.00360 [ 3 67 ]-0.00360 [ 4 106 ]-0.00360 +[ 2 21 ] 0.00272 [ 3 63 ] 0.00219 [ 4 102 ] 0.00219 +[ 5 169 ] 0.00219 [ 1 12 ] 0.00148 [ 4 115 ]-0.00144 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 231 symmetry allowed elements): 0.0309038230. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 106 67]-0.01606 [ 5 4 173 106]-0.01606 [ 5 3 173 67]-0.01606 +[ 5 4 170 106] 0.01362 [ 4 3 106 64] 0.01362 [ 5 3 170 67] 0.01362 +[ 5 3 173 64] 0.01362 [ 5 4 173 103] 0.01362 [ 4 3 103 67] 0.01362 +[ 5 4 170 103]-0.01285 [ 5 3 170 64]-0.01285 [ 4 3 103 64]-0.01285 +[ 4 3 142 10]-0.01232 [ 5 4 237 11] 0.01198 [ 4 3 145 17]-0.01145 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 47778 symmetry allowed elements): 0.0951072222. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 6 ]-0.02590 [ 2 3 ] 0.02154 [ 2 9 ] 0.00935 +[ 2 30 ]-0.00093 [ 2 18 ] 0.00087 [ 1 9 ]-0.00085 +[ 1 18 ] 0.00081 [ 1 6 ] 0.00058 [ 1 30 ]-0.00049 +[ 1 3 ]-0.00025 [ 1 40 ] 0.00019 [ 2 40 ] 0.00018 +[ 1 43 ]-0.00007 [ 2 43 ]-0.00004 [ 1 49 ] 0.00002 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 114 symmetry allowed elements): 0.0350165833. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 182 169] 0.00096 [ 2 1 114 101] 0.00096 [ 2 1 74 61] 0.00096 +[ 2 1 74 62] 0.00091 [ 2 1 182 170] 0.00091 [ 2 1 114 102] 0.00091 +[ 2 1 80 65] 0.00089 [ 2 1 188 173] 0.00089 [ 2 1 120 105] 0.00089 +[ 2 1 120 108]-0.00087 [ 2 1 188 176]-0.00087 [ 2 1 80 68]-0.00087 +[ 2 1 188 169]-0.00085 [ 2 1 120 101]-0.00085 [ 2 1 80 61]-0.00085 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0052548479. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 11 169] 0.02369 [ 3 2 10 61] 0.02303 [ 4 2 237 169] 0.02097 +[ 3 2 209 169] 0.02097 [ 3 2 142 101] 0.02097 [ 5 2 237 101] 0.02097 +[ 4 2 142 61] 0.02097 [ 5 2 209 61] 0.02097 [ 5 2 16 169]-0.02017 +[ 3 2 17 61]-0.01995 [ 4 2 10 101]-0.01799 [ 3 2 212 169]-0.01799 +[ 4 2 240 169]-0.01799 [ 5 2 240 101]-0.01799 [ 3 2 145 101]-0.01799 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 101086 symmetry allowed elements): 0.1696440494. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.169049551420 -54.569973212451 DIIS + 1 -0.179517224536 -54.580440885566 DIIS + 2 -0.182004928536 -54.582928589567 DIIS + 3 -0.182734879054 -54.583658540085 DIIS + 4 -0.182850806481 -54.583774467512 DIIS + 5 -0.182864197983 -54.583787859014 DIIS + 6 -0.182863295136 -54.583786956167 DIIS + 7 -0.182863828341 -54.583787489372 DIIS + 8 -0.182863966191 -54.583787627222 DIIS + 9 -0.182863953393 -54.583787614424 DIIS + 10 -0.182863926334 -54.583787587365 DIIS + 11 -0.182863921537 -54.583787582568 DIIS + 12 -0.182863919729 -54.583787580760 DIIS + 13 -0.182863919269 -54.583787580300 DIIS + 14 -0.182863919219 -54.583787580250 DIIS + 15 -0.182863919189 -54.583787580220 DIIS + 16 -0.182863919183 -54.583787580214 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000020250996187 + @TRPS2-I, E4ST B 0.000013962597856 + E(CCSD) = -54.583787580214 + E(CCSD(T)) = -54.587210673006 + @CHECKOUT-I, Total execution time (CPU/WALL): 245.35/ 66.67 seconds. +--executable xvcc finished with status 0 in 66.86 seconds (walltime). + The final electronic energy is -54.587210673006311 a.u. + This computation required 796.99 seconds (walltime). diff --git a/N/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt b/N/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt new file mode 100644 index 0000000..d39569b --- /dev/null +++ b/N/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt @@ -0,0 +1,1682 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra397 + Sun 24 Mar 2024 03:46:57 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 1.65 seconds. +--executable xjoda finished with status 0 in 1.95 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.590000000000000E-006 -1.230000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.351000000000000E-005 -9.580000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289300000000000E-004 -5.051000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650200000000000E-004 -2.126400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502190000000000E-003 -7.753400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129212000000000E-002 -2.506240000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261283000000000E-002 -7.365290000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329727000000001E-002 -1.930167000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985660000000 -4.471738000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003510000000 -8.606647000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159320000000 -0.133296270000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482690000000 -0.105965480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988409000000000E-002 0.134667340000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246630000000000E-003 0.433940070000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040110000000000E-003 0.452949020000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265900000000000E-004 0.134021640000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484100000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276340000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702420000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518943000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015050000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792090000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264780000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936550000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947929000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 480501 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112177 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362297 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108923 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 62.75/ 63.07 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 62.91/ 64.34 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 64.42 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.11 seconds. +--executable xvmol2ja finished with status 0 in 0.18 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -49.156928664160901 0.1074438650D+02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -51.182950784661408 0.1074277232D+02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.904482327626106 0.2064514531D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -51.993974159491408 0.2028669978D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -54.037551896188930 0.1747249747D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -54.349512456315111 0.6148417281D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -54.396870079520944 0.1923647709D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -54.395374333771066 0.1511442290D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -54.400861687725168 0.9309700259D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -54.400920082074293 0.7506064192D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -54.400923661638480 0.1577494329D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -54.400923662885432 0.5899365001D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -54.400923662897114 0.5306268296D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -54.400923662897434 0.6628527394D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -54.400923662897249 0.8810567328D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -54.400923662897384 0.3890857651D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -54.400923662897263 0.2679717559D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000002 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -54.400923662897426 0.1372113599D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -15.6725592990 -426.4720199432 Ag Ag (1) + 2 2 -1.1510337114 -31.3212196262 Ag Ag (1) + 3 67 -0.5675890152 -15.4448823053 T1u B3u (3) + 4 113 -0.5675890152 -15.4448823053 T1u B1u (5) + 5 41 -0.5675890152 -15.4448823053 T1u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 114 0.0724883838 1.9725092025 T1u B1u (5) + 7 42 0.0724883838 1.9725092025 T1u B2u (2) + 8 68 0.0724883838 1.9725092025 T1u B3u (3) + 9 3 0.0810189128 2.2046366993 Ag Ag (1) + 10 4 0.2639989798 7.1837774569 Hg Ag (1) + 11 5 0.2639989798 7.1837774569 Hg Ag (1) + 12 159 0.2639989798 7.1837774569 Hg B2g (7) + 13 93 0.2639989798 7.1837774569 Hg B1g (4) + 14 139 0.2639989798 7.1837774569 Hg B3g (6) + 15 69 0.3070769994 8.3559899628 T1u B3u (3) + 16 115 0.3070769994 8.3559899628 T1u B1u (5) + 17 43 0.3070769994 8.3559899628 T1u B2u (2) + 18 6 0.4440487735 12.0831814239 Ag Ag (1) + 19 44 0.6153654003 16.7449438393 u B2u (2) + 20 70 0.6153654003 16.7449438393 u B3u (3) + 21 71 0.6153654003 16.7449438393 u B3u (3) + 22 116 0.6153654003 16.7449438393 u B1u (5) + 23 45 0.6153654003 16.7449438393 u B2u (2) + 24 117 0.6153654003 16.7449438393 u B1u (5) + 25 179 0.6153654003 16.7449438393 u Au (8) + 26 7 0.8019188010 21.8213199500 Hg Ag (1) + 27 140 0.8019188010 21.8213199500 Hg B3g (6) + 28 160 0.8019188010 21.8213199500 Hg B2g (7) + 29 8 0.8019188010 21.8213199500 Hg Ag (1) + 30 94 0.8019188010 21.8213199500 Hg B1g (4) + 31 72 0.9379706657 25.5234794029 T1u B3u (3) + 32 118 0.9379706657 25.5234794029 T1u B1u (5) + 33 46 0.9379706657 25.5234794029 T1u B2u (2) + 34 9 1.5636841368 42.5500085620 Ag Ag (1) + 35 161 1.6288978133 44.3245629161 g B2g (7) + 36 141 1.6288978133 44.3245629161 g B3g (6) + 37 10 1.6288978133 44.3245629161 g Ag (1) + 38 95 1.6288978133 44.3245629161 g B1g (4) + 39 142 1.6288978133 44.3245629161 g B3g (6) + 40 11 1.6288978133 44.3245629161 g Ag (1) + 41 12 1.6288978133 44.3245629161 g Ag (1) + 42 162 1.6288978133 44.3245629161 g B2g (7) + 43 96 1.6288978133 44.3245629161 g B1g (4) + 44 47 1.7968679805 48.8952635359 u B2u (2) + 45 73 1.7968679805 48.8952635359 u B3u (3) + 46 48 1.7968679805 48.8952635359 u B2u (2) + 47 119 1.7968679805 48.8952635359 u B1u (5) + 48 180 1.7968679805 48.8952635359 u Au (8) + 49 120 1.7968679805 48.8952635359 u B1u (5) + 50 74 1.7968679805 48.8952635359 u B3u (3) + 51 13 1.9886489648 54.1138894293 Hg Ag (1) + 52 163 1.9886489648 54.1138894293 Hg B2g (7) + 53 143 1.9886489648 54.1138894293 Hg B3g (6) + 54 97 1.9886489648 54.1138894293 Hg B1g (4) + 55 14 1.9886489648 54.1138894293 Hg Ag (1) + 56 121 2.4804615641 67.4967906306 T1u B1u (5) + 57 75 2.4804615641 67.4967906306 T1u B3u (3) + 58 49 2.4804615641 67.4967906306 T1u B2u (2) + 59 122 3.4446132509 93.7326918345 B1u (5) + 60 50 3.4446132509 93.7326918345 B2u (2) + 61 76 3.4446132509 93.7326918345 B3u (3) + 62 51 3.4446132509 93.7326918345 B2u (2) + 63 123 3.4446132509 93.7326918345 B1u (5) + 64 77 3.4446132509 93.7326918345 B3u (3) + 65 78 3.4446132509 93.7326918345 B3u (3) + 66 124 3.4446132509 93.7326918345 B1u (5) + 67 52 3.4446132509 93.7326918345 B2u (2) + 68 181 3.4446132509 93.7326918345 Au (8) + 69 182 3.4446132509 93.7326918345 Au (8) + 70 79 4.2143925038 114.6794502203 u B3u (3) + 71 183 4.2143925038 114.6794502203 u Au (8) + 72 125 4.2143925038 114.6794502203 u B1u (5) + 73 53 4.2143925038 114.6794502203 u B2u (2) + 74 80 4.2143925038 114.6794502203 u B3u (3) + 75 126 4.2143925038 114.6794502203 u B1u (5) + 76 54 4.2143925038 114.6794502203 u B2u (2) + 77 164 4.3394426141 118.0822367144 g Ag (7) + 78 15 4.3394426141 118.0822367144 g B2g (1) + 79 16 4.3394426141 118.0822367144 g Ag (1) + 80 165 4.3394426141 118.0822367144 g B2g (7) + 81 17 4.3394426141 118.0822367144 g Ag (1) + 82 144 4.3394426141 118.0822367144 g B3g (6) + 83 98 4.3394426141 118.0822367144 g B1g (4) + 84 145 4.3394426141 118.0822367144 g B3g (6) + 85 99 4.3394426141 118.0822367144 g B1g (4) + 86 18 4.7418363845 129.0319278800 Hg Ag (1) + 87 19 4.7418363845 129.0319278800 Hg Ag (1) + 88 146 4.7418363845 129.0319278800 Hg B3g (6) + 89 166 4.7418363845 129.0319278800 Hg B2g (7) + 90 100 4.7418363845 129.0319278800 Hg B1g (4) + 91 20 4.7546434558 129.3804260047 Ag Ag (1) + 92 55 6.2144271897 169.1031608699 T1u B2u (2) + 93 81 6.2144271897 169.1031608699 T1u B3u (3) + 94 127 6.2144271897 169.1031608699 T1u B1u (5) + 95 21 7.2023350848 195.9855013679 XXXX XXXX (1) + 96 101 7.2023350848 195.9855013679 XXXX XXXX (4) + 97 22 7.2023350848 195.9855013679 XXXX XXXX (1) + 98 23 7.2023350848 195.9855013679 XXXX XXXX (1) + 99 167 7.2023350848 195.9855013679 XXXX XXXX (7) + 100 147 7.2023350848 195.9855013679 XXXX XXXX (6) + 101 102 7.2023350848 195.9855013679 XXXX XXXX (4) + 102 24 7.2023350848 195.9855013679 XXXX XXXX (1) + 103 168 7.2023350848 195.9855013679 XXXX XXXX (7) + 104 169 7.2023350848 195.9855013679 XXXX XXXX (7) + 105 148 7.2023350848 195.9855013679 XXXX XXXX (6) + 106 149 7.2023350848 195.9855013679 XXXX XXXX (6) + 107 103 7.2023350848 195.9855013679 XXXX XXXX (4) + 108 128 8.3581982989 227.4381384436 B1u (5) + 109 82 8.3581982989 227.4381384436 B3u (3) + 110 129 8.3581982989 227.4381384436 B1u (5) + 111 56 8.3581982989 227.4381384436 B2u (2) + 112 57 8.3581982989 227.4381384436 B2u (2) + 113 83 8.3581982989 227.4381384436 B3u (3) + 114 184 8.3581982989 227.4381384436 Au (8) + 115 84 8.3581982989 227.4381384436 B3u (3) + 116 58 8.3581982989 227.4381384436 B2u (2) + 117 130 8.3581982989 227.4381384436 B1u (5) + 118 185 8.3581982989 227.4381384436 Au (8) + 119 186 9.3359903015 254.0452115126 u Au (8) + 120 59 9.3359903015 254.0452115126 u B2u (2) + 121 131 9.3359903015 254.0452115126 u B1u (5) + 122 85 9.3359903015 254.0452115126 u B3u (3) + 123 60 9.3359903015 254.0452115126 u B2u (2) + 124 86 9.3359903015 254.0452115126 u B3u (3) + 125 132 9.3359903015 254.0452115126 u B1u (5) + 126 25 10.1791736821 276.9893977575 g Ag (1) + 127 150 10.1791736821 276.9893977575 g B3g (6) + 128 170 10.1791736821 276.9893977575 g B2g (7) + 129 26 10.1791736821 276.9893977575 g Ag (1) + 130 27 10.1791736821 276.9893977575 g Ag (1) + 131 104 10.1791736821 276.9893977575 g B1g (4) + 132 171 10.1791736821 276.9893977575 g B2g (7) + 133 105 10.1791736821 276.9893977575 g B1g (4) + 134 151 10.1791736821 276.9893977575 g B3g (6) + 135 28 11.3883181673 309.8918919310 Hg Ag (1) + 136 152 11.3883181673 309.8918919310 Hg B3g (6) + 137 106 11.3883181673 309.8918919310 Hg B1g (4) + 138 29 11.3883181673 309.8918919310 Hg Ag (1) + 139 172 11.3883181673 309.8918919311 Hg B2g (7) + 140 30 14.8802102428 404.9111059888 Ag Ag (1) + 141 153 17.2976278488 470.6923833034 XXXX XXXX (6) + 142 107 17.2976278488 470.6923833034 XXXX XXXX (4) + 143 31 17.2976278488 470.6923833034 XXXX XXXX (1) + 144 173 17.2976278488 470.6923833034 XXXX XXXX (7) + 145 32 17.2976278488 470.6923833034 XXXX XXXX (1) + 146 154 17.2976278488 470.6923833034 XXXX XXXX (6) + 147 174 17.2976278488 470.6923833034 XXXX XXXX (7) + 148 33 17.2976278488 470.6923833034 XXXX XXXX (1) + 149 108 17.2976278488 470.6923833034 XXXX XXXX (4) + 150 155 17.2976278488 470.6923833034 XXXX XXXX (6) + 151 34 17.2976278488 470.6923833034 XXXX XXXX (1) + 152 109 17.2976278488 470.6923833034 XXXX XXXX (4) + 153 175 17.2976278488 470.6923833034 XXXX XXXX (7) + 154 61 18.0831991513 492.0688652047 T1u B2u (2) + 155 133 18.0831991513 492.0688652047 T1u B1u (5) + 156 87 18.0831991513 492.0688652047 T1u B3u (3) + 157 62 20.2081839011 549.8926399509 B2u (2) + 158 88 20.2081839011 549.8926399509 B3u (3) + 159 63 20.2081839011 549.8926399509 B2u (2) + 160 187 20.2081839011 549.8926399509 Au (8) + 161 134 20.2081839011 549.8926399509 B1u (5) + 162 64 20.2081839011 549.8926399509 B2u (2) + 163 89 20.2081839011 549.8926399509 B3u (3) + 164 135 20.2081839011 549.8926399509 B1u (5) + 165 90 20.2081839011 549.8926399509 B3u (3) + 166 188 20.2081839011 549.8926399509 Au (8) + 167 136 20.2081839011 549.8926399509 B1u (5) + 168 91 20.8840650828 568.2843019199 u B3u (3) + 169 65 20.8840650828 568.2843019199 u B2u (2) + 170 137 20.8840650828 568.2843019199 u B1u (5) + 171 189 20.8840650828 568.2843019199 u Au (8) + 172 92 20.8840650828 568.2843019199 u B3u (3) + 173 138 20.8840650828 568.2843019199 u B2u (5) + 174 66 20.8840650828 568.2843019199 u B1u (2) + 175 35 23.9006896128 650.3708285772 g Ag (1) + 176 156 23.9006896128 650.3708285772 g B3g (6) + 177 176 23.9006896128 650.3708285772 g B2g (7) + 178 36 23.9006896128 650.3708285772 g Ag (1) + 179 157 23.9006896128 650.3708285772 g B3g (6) + 180 177 23.9006896128 650.3708285772 g Ag (7) + 181 37 23.9006896128 650.3708285772 g B2g (1) + 182 110 23.9006896128 650.3708285772 g B1g (4) + 183 111 23.9006896128 650.3708285772 g B1g (4) + 184 158 28.0358432215 762.8940788437 Hg B3g (6) + 185 112 28.0358432215 762.8940788437 Hg B1g (4) + 186 38 28.0358432215 762.8940788437 Hg Ag (1) + 187 178 28.0358432215 762.8940788437 Hg B2g (7) + 188 39 28.0358432215 762.8940788437 Hg Ag (1) + 189 40 74.7779919739 2034.8126094837 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -15.5858556087 -424.1126925853 Ag Ag (1) + 2 2 -0.7393228553 -20.1179976712 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 0.0567261681 1.5435975079 T1u B3u (3) + 4 113 0.0567261681 1.5435975079 T1u B1u (5) + 5 41 0.0567261681 1.5435975079 T1u B2u (2) + 6 3 0.0902955496 2.4570668188 Ag Ag (1) + 7 68 0.1440504240 3.9198113175 T1u B3u (3) + 8 114 0.1440504240 3.9198113175 T1u B1u (5) + 9 42 0.1440504240 3.9198113175 T1u B2u (2) + 10 93 0.2718849284 7.3983650285 Hg B1g (4) + 11 4 0.2718849284 7.3983650285 Hg Ag (1) + 12 139 0.2718849284 7.3983650285 Hg B3g (6) + 13 159 0.2718849284 7.3983650285 Hg B2g (7) + 14 5 0.2718849284 7.3983650285 Hg Ag (1) + 15 69 0.3910085578 10.6398837798 T1u B3u (3) + 16 43 0.3910085578 10.6398837798 T1u B2u (2) + 17 115 0.3910085578 10.6398837798 T1u B1u (5) + 18 6 0.4834201939 13.1545322396 Ag Ag (1) + 19 116 0.6208179318 16.8933147630 u B1u (5) + 20 117 0.6208179318 16.8933147630 u B1u (5) + 21 70 0.6208179318 16.8933147630 u B3u (3) + 22 44 0.6208179318 16.8933147630 u B2u (2) + 23 71 0.6208179318 16.8933147630 u B3u (3) + 24 179 0.6208179318 16.8933147630 u Au (8) + 25 45 0.6208179318 16.8933147630 u B2u (2) + 26 160 0.8628185805 23.4784871992 Hg B2g (7) + 27 94 0.8628185805 23.4784871992 Hg B1g (4) + 28 7 0.8628185805 23.4784871992 Hg Ag (1) + 29 140 0.8628185805 23.4784871992 Hg B3g (6) + 30 8 0.8628185805 23.4784871992 Hg Ag (1) + 31 46 1.0442222712 28.4147325766 T1u B2u (2) + 32 72 1.0442222712 28.4147325766 T1u B3u (3) + 33 118 1.0442222712 28.4147325766 T1u B1u (5) + 34 161 1.6391677569 44.6040222908 g B2g (7) + 35 9 1.6391677569 44.6040222908 g Ag (1) + 36 10 1.6391677569 44.6040222908 g Ag (1) + 37 141 1.6391677569 44.6040222908 g B3g (6) + 38 162 1.6391677569 44.6040222908 g B2g (7) + 39 95 1.6391677569 44.6040222908 g B1g (4) + 40 96 1.6391677569 44.6040222908 g B1g (4) + 41 11 1.6391677569 44.6040222908 g Ag (1) + 42 142 1.6391677569 44.6040222908 g B3g (6) + 43 12 1.6393546222 44.6091071536 Ag Ag (1) + 44 119 1.8313221619 49.8328094772 u B1u (5) + 45 47 1.8313221619 49.8328094772 u B2u (2) + 46 180 1.8313221619 49.8328094772 u Au (8) + 47 73 1.8313221619 49.8328094772 u B3u (3) + 48 74 1.8313221619 49.8328094772 u B3u (3) + 49 48 1.8313221619 49.8328094772 u B2u (2) + 50 120 1.8313221619 49.8328094772 u B1u (5) + 51 163 2.1093013010 57.3970064077 Hg B2g (7) + 52 143 2.1093013010 57.3970064077 Hg B3g (6) + 53 13 2.1093013010 57.3970064077 Hg Ag (1) + 54 97 2.1093013010 57.3970064077 Hg B1g (4) + 55 14 2.1093013010 57.3970064077 Hg Ag (1) + 56 121 2.5910097322 70.5049592150 T1u B1u (5) + 57 75 2.5910097322 70.5049592150 T1u B3u (3) + 58 49 2.5910097322 70.5049592150 T1u B2u (2) + 59 122 3.4583064702 94.1053032753 B1u (5) + 60 50 3.4583064702 94.1053032753 B2u (2) + 61 76 3.4583064702 94.1053032753 B3u (3) + 62 123 3.4583064702 94.1053032753 B1u (5) + 63 51 3.4583064702 94.1053032753 B2u (2) + 64 77 3.4583064702 94.1053032753 B3u (3) + 65 124 3.4583064702 94.1053032753 B1u (5) + 66 78 3.4583064702 94.1053032753 B3u (3) + 67 52 3.4583064702 94.1053032753 B2u (2) + 68 181 3.4583064702 94.1053032753 Au (8) + 69 182 3.4583064702 94.1053032753 Au (8) + 70 183 4.2824946378 116.5326034979 u Au (8) + 71 125 4.2824946378 116.5326034979 u B1u (5) + 72 79 4.2824946378 116.5326034979 u B3u (3) + 73 53 4.2824946378 116.5326034979 u B2u (2) + 74 126 4.2824946378 116.5326034979 u B1u (5) + 75 80 4.2824946378 116.5326034979 u B3u (3) + 76 54 4.2824946378 116.5326034979 u B2u (2) + 77 164 4.3754535380 119.0621437726 g B2g (7) + 78 15 4.3754535380 119.0621437726 g Ag (1) + 79 16 4.3754535380 119.0621437726 g Ag (1) + 80 144 4.3754535380 119.0621437726 g B3g (6) + 81 17 4.3754535380 119.0621437726 g Ag (1) + 82 165 4.3754535380 119.0621437726 g B2g (7) + 83 98 4.3754535380 119.0621437726 g B1g (4) + 84 145 4.3754535380 119.0621437726 g B3g (6) + 85 99 4.3754535380 119.0621437726 g B1g (4) + 86 18 4.8429786413 131.7841486077 Ag Ag (1) + 87 19 4.8665011303 132.4242280728 Hg Ag (1) + 88 166 4.8665011303 132.4242280728 Hg B2g (7) + 89 20 4.8665011303 132.4242280728 Hg Ag (1) + 90 146 4.8665011303 132.4242280728 Hg B3g (6) + 91 100 4.8665011303 132.4242280728 Hg B1g (4) + 92 127 6.3113140073 171.7395852096 T1u B1u (5) + 93 81 6.3113140073 171.7395852096 T1u B3u (3) + 94 55 6.3113140073 171.7395852096 T1u B2u (2) + 95 21 7.2208733304 196.4899526759 XXXX XXXX (1) + 96 101 7.2208733304 196.4899526759 XXXX XXXX (4) + 97 22 7.2208733304 196.4899526759 XXXX XXXX (1) + 98 23 7.2208733304 196.4899526759 XXXX XXXX (1) + 99 167 7.2208733304 196.4899526759 XXXX XXXX (7) + 100 147 7.2208733304 196.4899526759 XXXX XXXX (6) + 101 24 7.2208733304 196.4899526759 XXXX XXXX (1) + 102 102 7.2208733304 196.4899526759 XXXX XXXX (4) + 103 168 7.2208733304 196.4899526759 XXXX XXXX (7) + 104 148 7.2208733304 196.4899526759 XXXX XXXX (6) + 105 169 7.2208733304 196.4899526759 XXXX XXXX (7) + 106 149 7.2208733304 196.4899526759 XXXX XXXX (6) + 107 103 7.2208733304 196.4899526759 XXXX XXXX (4) + 108 128 8.3908460046 228.3265276824 B1u (5) + 109 82 8.3908460046 228.3265276824 B3u (3) + 110 56 8.3908460046 228.3265276824 B2u (2) + 111 83 8.3908460046 228.3265276824 B3u (3) + 112 129 8.3908460046 228.3265276824 B1u (5) + 113 57 8.3908460046 228.3265276824 B2u (2) + 114 184 8.3908460046 228.3265276824 Au (8) + 115 84 8.3908460046 228.3265276824 B3u (3) + 116 58 8.3908460046 228.3265276824 B2u (2) + 117 130 8.3908460046 228.3265276824 B1u (5) + 118 185 8.3908460046 228.3265276824 Au (8) + 119 186 9.4138466219 256.1637896975 u Au (8) + 120 59 9.4138466219 256.1637896975 u B2u (2) + 121 131 9.4138466219 256.1637896975 u B1u (5) + 122 85 9.4138466219 256.1637896975 u B3u (3) + 123 132 9.4138466219 256.1637896975 u B1u (5) + 124 60 9.4138466219 256.1637896975 u B2u (2) + 125 86 9.4138466219 256.1637896975 u B3u (3) + 126 25 10.2352314287 278.5148065952 g Ag (1) + 127 150 10.2352314287 278.5148065952 g B3g (6) + 128 26 10.2352314287 278.5148065952 g Ag (1) + 129 170 10.2352314287 278.5148065952 g B2g (7) + 130 27 10.2352314287 278.5148065952 g Ag (1) + 131 104 10.2352314287 278.5148065952 g B1g (4) + 132 171 10.2352314287 278.5148065952 g B2g (7) + 133 105 10.2352314287 278.5148065952 g B1g (4) + 134 151 10.2352314287 278.5148065952 g B3g (6) + 135 28 11.4825577174 312.4562804621 Hg Ag (1) + 136 152 11.4825577174 312.4562804621 Hg B3g (6) + 137 106 11.4825577174 312.4562804621 Hg B1g (4) + 138 29 11.4825577174 312.4562804621 Hg Ag (1) + 139 172 11.4825577174 312.4562804621 Hg B2g (7) + 140 30 14.9448890175 406.6711049261 Ag Ag (1) + 141 107 17.3299082910 471.5707787935 XXXX XXXX (4) + 142 173 17.3299082910 471.5707787935 XXXX XXXX (7) + 143 153 17.3299082910 471.5707787935 XXXX XXXX (6) + 144 31 17.3299082910 471.5707787935 XXXX XXXX (1) + 145 32 17.3299082910 471.5707787935 XXXX XXXX (1) + 146 154 17.3299082910 471.5707787935 XXXX XXXX (6) + 147 174 17.3299082910 471.5707787935 XXXX XXXX (7) + 148 108 17.3299082910 471.5707787935 XXXX XXXX (4) + 149 33 17.3299082910 471.5707787935 XXXX XXXX (1) + 150 109 17.3299082910 471.5707787935 XXXX XXXX (4) + 151 155 17.3299082910 471.5707787935 XXXX XXXX (6) + 152 175 17.3299082910 471.5707787935 XXXX XXXX (7) + 153 34 17.3299082910 471.5707787935 XXXX XXXX (1) + 154 61 18.1444440022 493.7354223224 T1u B2u (2) + 155 87 18.1444440022 493.7354223224 T1u B3u (3) + 156 133 18.1444440022 493.7354223224 T1u B1u (5) + 157 62 20.2533913018 551.1227958625 B2u (2) + 158 88 20.2533913018 551.1227958625 B3u (3) + 159 134 20.2533913018 551.1227958625 B2u (5) + 160 63 20.2533913018 551.1227958625 B1u (2) + 161 64 20.2533913018 551.1227958625 B2u (2) + 162 187 20.2533913018 551.1227958625 Au (8) + 163 89 20.2533913018 551.1227958625 B3u (3) + 164 135 20.2533913018 551.1227958625 B1u (5) + 165 188 20.2533913018 551.1227958625 Au (8) + 166 136 20.2533913018 551.1227958625 B1u (5) + 167 90 20.2533913018 551.1227958625 B3u (3) + 168 91 20.9485485803 570.0389870930 u B3u (3) + 169 65 20.9485485803 570.0389870930 u B2u (2) + 170 137 20.9485485803 570.0389870930 u B1u (5) + 171 189 20.9485485803 570.0389870930 u Au (8) + 172 66 20.9485485803 570.0389870930 u B2u (2) + 173 92 20.9485485803 570.0389870930 u B3u (3) + 174 138 20.9485485803 570.0389870930 u B1u (5) + 175 35 23.9547542920 651.8420032923 g Ag (1) + 176 156 23.9547542920 651.8420032923 g B3g (6) + 177 36 23.9547542920 651.8420032923 g Ag (1) + 178 176 23.9547542920 651.8420032923 g B2g (7) + 179 110 23.9547542920 651.8420032923 g B1g (4) + 180 157 23.9547542920 651.8420032923 g B3g (6) + 181 37 23.9547542920 651.8420032923 g Ag (1) + 182 177 23.9547542920 651.8420032923 g B2g (7) + 183 111 23.9547542920 651.8420032923 g B1g (4) + 184 158 28.0912213614 764.4009946405 Hg B3g (6) + 185 38 28.0912213614 764.4009946405 Hg Ag (1) + 186 112 28.0912213614 764.4009946405 Hg B1g (4) + 187 39 28.0912213614 764.4009946405 Hg Ag (1) + 188 178 28.0912213614 764.4009946405 Hg B2g (7) + 189 40 74.7996863212 2035.4029426846 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 9.48/ 4.62 seconds. +--executable xvscf finished with status 0 in 4.70 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480501 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362297 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112177 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108923 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464895 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.1510337 1 95 1.6288978 4 + 2 -0.5675890 2 96 1.6288978 4 + 3 -0.5675890 3 97 1.9886490 4 + 4 -0.5675890 5 98 4.3394426 4 + 5 0.0810189 1 99 4.3394426 4 + 6 0.2639990 1 100 4.7418364 4 + 7 0.2639990 1 101 7.2023351 4 + 8 0.4440488 1 102 7.2023351 4 + 9 0.8019188 1 103 7.2023351 4 + 10 0.8019188 1 104 10.1791737 4 + 11 1.5636841 1 105 10.1791737 4 + 12 1.6288978 1 106 11.3883182 4 + 13 1.6288978 1 107 17.2976278 4 + 14 1.6288978 1 108 17.2976278 4 + 15 1.9886490 1 109 17.2976278 4 + 16 1.9886490 1 110 23.9006896 4 + 17 4.3394426 1 111 23.9006896 4 + 18 4.3394426 1 112 28.0358432 4 + 19 4.3394426 1 113 0.0724884 5 + 20 4.7418364 1 114 0.3070770 5 + 21 4.7418364 1 115 0.6153654 5 + 22 4.7546435 1 116 0.6153654 5 + 23 7.2023351 1 117 0.9379707 5 + 24 7.2023351 1 118 1.7968680 5 + 25 7.2023351 1 119 1.7968680 5 + 26 7.2023351 1 120 2.4804616 5 + 27 10.1791737 1 121 3.4446133 5 + 28 10.1791737 1 122 3.4446133 5 + 29 10.1791737 1 123 3.4446133 5 + 30 11.3883182 1 124 4.2143925 5 + 31 11.3883182 1 125 4.2143925 5 + 32 14.8802102 1 126 6.2144272 5 + 33 17.2976278 1 127 8.3581983 5 + 34 17.2976278 1 128 8.3581983 5 + 35 17.2976278 1 129 8.3581983 5 + 36 17.2976278 1 130 9.3359903 5 + 37 23.9006896 1 131 9.3359903 5 + 38 23.9006896 1 132 18.0831992 5 + 39 23.9006896 1 133 20.2081839 5 + 40 28.0358432 1 134 20.2081839 5 + 41 28.0358432 1 135 20.2081839 5 + 42 74.7779920 1 136 20.8840651 5 + 43 0.0724884 2 137 20.8840651 5 + 44 0.3070770 2 138 0.2639990 6 + 45 0.6153654 2 139 0.8019188 6 + 46 0.6153654 2 140 1.6288978 6 + 47 0.9379707 2 141 1.6288978 6 + 48 1.7968680 2 142 1.9886490 6 + 49 1.7968680 2 143 4.3394426 6 + 50 2.4804616 2 144 4.3394426 6 + 51 3.4446133 2 145 4.7418364 6 + 52 3.4446133 2 146 7.2023351 6 + 53 3.4446133 2 147 7.2023351 6 + 54 4.2143925 2 148 7.2023351 6 + 55 4.2143925 2 149 10.1791737 6 + 56 6.2144272 2 150 10.1791737 6 + 57 8.3581983 2 151 11.3883182 6 + 58 8.3581983 2 152 17.2976278 6 + 59 8.3581983 2 153 17.2976278 6 + 60 9.3359903 2 154 17.2976278 6 + 61 9.3359903 2 155 23.9006896 6 + 62 18.0831992 2 156 23.9006896 6 + 63 20.2081839 2 157 28.0358432 6 + 64 20.2081839 2 158 0.2639990 7 + 65 20.2081839 2 159 0.8019188 7 + 66 20.8840651 2 160 1.6288978 7 + 67 20.8840651 2 161 1.6288978 7 + 68 0.0724884 3 162 1.9886490 7 + 69 0.3070770 3 163 4.3394426 7 + 70 0.6153654 3 164 4.3394426 7 + 71 0.6153654 3 165 4.7418364 7 + 72 0.9379707 3 166 7.2023351 7 + 73 1.7968680 3 167 7.2023351 7 + 74 1.7968680 3 168 7.2023351 7 + 75 2.4804616 3 169 10.1791737 7 + 76 3.4446133 3 170 10.1791737 7 + 77 3.4446133 3 171 11.3883182 7 + 78 3.4446133 3 172 17.2976278 7 + 79 4.2143925 3 173 17.2976278 7 + 80 4.2143925 3 174 17.2976278 7 + 81 6.2144272 3 175 23.9006896 7 + 82 8.3581983 3 176 23.9006896 7 + 83 8.3581983 3 177 28.0358432 7 + 84 8.3581983 3 178 0.6153654 8 + 85 9.3359903 3 179 1.7968680 8 + 86 9.3359903 3 180 3.4446133 8 + 87 18.0831992 3 181 3.4446133 8 + 88 20.2081839 3 182 4.2143925 8 + 89 20.2081839 3 183 8.3581983 8 + 90 20.2081839 3 184 8.3581983 8 + 91 20.8840651 3 185 9.3359903 8 + 92 20.8840651 3 186 20.2081839 8 + 93 0.2639990 4 187 20.2081839 8 + 94 0.8019188 4 188 20.8840651 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -0.7393229 1 95 1.6391678 4 + 2 0.0902955 1 96 2.1093013 4 + 3 0.2718849 1 97 4.3754535 4 + 4 0.2718849 1 98 4.3754535 4 + 5 0.4834202 1 99 4.8665011 4 + 6 0.8628186 1 100 7.2208733 4 + 7 0.8628186 1 101 7.2208733 4 + 8 1.6391678 1 102 7.2208733 4 + 9 1.6391678 1 103 10.2352314 4 + 10 1.6391678 1 104 10.2352314 4 + 11 1.6393546 1 105 11.4825577 4 + 12 2.1093013 1 106 17.3299083 4 + 13 2.1093013 1 107 17.3299083 4 + 14 4.3754535 1 108 17.3299083 4 + 15 4.3754535 1 109 23.9547543 4 + 16 4.3754535 1 110 23.9547543 4 + 17 4.8429786 1 111 28.0912214 4 + 18 4.8665011 1 112 0.0567262 5 + 19 4.8665011 1 113 0.1440504 5 + 20 7.2208733 1 114 0.3910086 5 + 21 7.2208733 1 115 0.6208179 5 + 22 7.2208733 1 116 0.6208179 5 + 23 7.2208733 1 117 1.0442223 5 + 24 10.2352314 1 118 1.8313222 5 + 25 10.2352314 1 119 1.8313222 5 + 26 10.2352314 1 120 2.5910097 5 + 27 11.4825577 1 121 3.4583065 5 + 28 11.4825577 1 122 3.4583065 5 + 29 14.9448890 1 123 3.4583065 5 + 30 17.3299083 1 124 4.2824946 5 + 31 17.3299083 1 125 4.2824946 5 + 32 17.3299083 1 126 6.3113140 5 + 33 17.3299083 1 127 8.3908460 5 + 34 23.9547543 1 128 8.3908460 5 + 35 23.9547543 1 129 8.3908460 5 + 36 23.9547543 1 130 9.4138466 5 + 37 28.0912214 1 131 9.4138466 5 + 38 28.0912214 1 132 18.1444440 5 + 39 74.7996863 1 133 20.2533913 5 + 40 0.0567262 2 134 20.2533913 5 + 41 0.1440504 2 135 20.2533913 5 + 42 0.3910086 2 136 20.9485486 5 + 43 0.6208179 2 137 20.9485486 5 + 44 0.6208179 2 138 0.2718849 6 + 45 1.0442223 2 139 0.8628186 6 + 46 1.8313222 2 140 1.6391678 6 + 47 1.8313222 2 141 1.6391678 6 + 48 2.5910097 2 142 2.1093013 6 + 49 3.4583065 2 143 4.3754535 6 + 50 3.4583065 2 144 4.3754535 6 + 51 3.4583065 2 145 4.8665011 6 + 52 4.2824946 2 146 7.2208733 6 + 53 4.2824946 2 147 7.2208733 6 + 54 6.3113140 2 148 7.2208733 6 + 55 8.3908460 2 149 10.2352314 6 + 56 8.3908460 2 150 10.2352314 6 + 57 8.3908460 2 151 11.4825577 6 + 58 9.4138466 2 152 17.3299083 6 + 59 9.4138466 2 153 17.3299083 6 + 60 18.1444440 2 154 17.3299083 6 + 61 20.2533913 2 155 23.9547543 6 + 62 20.2533913 2 156 23.9547543 6 + 63 20.2533913 2 157 28.0912214 6 + 64 20.9485486 2 158 0.2718849 7 + 65 20.9485486 2 159 0.8628186 7 + 66 0.0567262 3 160 1.6391678 7 + 67 0.1440504 3 161 1.6391678 7 + 68 0.3910086 3 162 2.1093013 7 + 69 0.6208179 3 163 4.3754535 7 + 70 0.6208179 3 164 4.3754535 7 + 71 1.0442223 3 165 4.8665011 7 + 72 1.8313222 3 166 7.2208733 7 + 73 1.8313222 3 167 7.2208733 7 + 74 2.5910097 3 168 7.2208733 7 + 75 3.4583065 3 169 10.2352314 7 + 76 3.4583065 3 170 10.2352314 7 + 77 3.4583065 3 171 11.4825577 7 + 78 4.2824946 3 172 17.3299083 7 + 79 4.2824946 3 173 17.3299083 7 + 80 6.3113140 3 174 17.3299083 7 + 81 8.3908460 3 175 23.9547543 7 + 82 8.3908460 3 176 23.9547543 7 + 83 8.3908460 3 177 28.0912214 7 + 84 9.4138466 3 178 0.6208179 8 + 85 9.4138466 3 179 1.8313222 8 + 86 18.1444440 3 180 3.4583065 8 + 87 20.2533913 3 181 3.4583065 8 + 88 20.2533913 3 182 4.2824946 8 + 89 20.2533913 3 183 8.3908460 8 + 90 20.9485486 3 184 8.3908460 8 + 91 20.9485486 3 185 9.4138466 8 + 92 0.2718849 4 186 20.2533913 8 + 93 0.8628186 4 187 20.2533913 8 + 94 1.6391678 4 188 20.9485486 8 +------------------------------------------------------------------------ + -1.15103371136370 -0.567589015166780 -0.567589015166793 + -0.567589015166789 8.101891281526763E-002 0.263998979813598 + 0.263998979813600 0.444048773495680 0.801918801010720 + 0.801918801010725 1.56368413676584 1.62889781326165 + 1.62889781326166 1.62889781326166 1.98864896480269 + 1.98864896480274 4.33944261409377 4.33944261409378 + 4.33944261409378 4.74183638454641 4.74183638454643 + 4.75464345575056 7.20233508480657 7.20233508480661 + 7.20233508480662 7.20233508480663 10.1791736820502 + 10.1791736820502 10.1791736820502 11.3883181672802 + 11.3883181672803 14.8802102427784 17.2976278487703 + 17.2976278487703 17.2976278487703 17.2976278487704 + 23.9006896127579 23.9006896127580 23.9006896127581 + 28.0358432215425 28.0358432215425 74.7779919738909 + 7.248838375885716E-002 0.307076999356709 0.615365400325047 + 0.615365400325055 0.937970665722649 1.79686798047376 + 1.79686798047378 2.48046156413267 3.44461325088389 + 3.44461325088390 3.44461325088392 4.21439250384798 + 4.21439250384799 6.21442718968428 8.35819829886197 + 8.35819829886197 8.35819829886201 9.33599030149151 + 9.33599030149159 18.0831991513043 20.2081839011130 + 20.2081839011130 20.2081839011131 20.8840650828480 + 20.8840650828481 7.248838375886077E-002 0.307076999356691 + 0.615365400325048 0.615365400325050 0.937970665722589 + 1.79686798047378 1.79686798047380 2.48046156413267 + 3.44461325088389 3.44461325088390 3.44461325088391 + 4.21439250384795 4.21439250384798 6.21442718968432 + 8.35819829886195 8.35819829886197 8.35819829886200 + 9.33599030149155 9.33599030149160 18.0831991513049 + 20.2081839011130 20.2081839011131 20.2081839011131 + 20.8840650828480 20.8840650828481 0.263998979813611 + 0.801918801010739 1.62889781326165 1.62889781326167 + 1.98864896480271 4.33944261409380 4.33944261409381 + 4.74183638454645 7.20233508480661 7.20233508480663 + 7.20233508480668 10.1791736820502 10.1791736820502 + 11.3883181672803 17.2976278487703 17.2976278487704 + 17.2976278487704 23.9006896127581 23.9006896127582 + 28.0358432215424 7.248838375885584E-002 0.307076999356700 + 0.615365400325050 0.615365400325056 0.937970665722635 + 1.79686798047379 1.79686798047379 2.48046156413265 + 3.44461325088389 3.44461325088390 3.44461325088392 + 4.21439250384797 4.21439250384799 6.21442718968436 + 8.35819829886194 8.35819829886197 8.35819829886203 + 9.33599030149153 9.33599030149162 18.0831991513049 + 20.2081839011131 20.2081839011131 20.2081839011131 + 20.8840650828481 20.8840650828481 0.263998979813614 + 0.801918801010722 1.62889781326165 1.62889781326165 + 1.98864896480270 4.33944261409379 4.33944261409381 + 4.74183638454644 7.20233508480663 7.20233508480666 + 7.20233508480668 10.1791736820502 10.1791736820503 + 11.3883181672802 17.2976278487703 17.2976278487703 + 17.2976278487704 23.9006896127579 23.9006896127580 + 28.0358432215424 0.263998979813600 0.801918801010723 + 1.62889781326164 1.62889781326166 1.98864896480269 + 4.33944261409377 4.33944261409378 4.74183638454644 + 7.20233508480662 7.20233508480665 7.20233508480666 + 10.1791736820502 10.1791736820502 11.3883181672803 + 17.2976278487703 17.2976278487703 17.2976278487704 + 23.9006896127580 23.9006896127581 28.0358432215425 + 0.615365400325064 1.79686798047379 3.44461325088393 + 3.44461325088393 4.21439250384795 8.35819829886199 + 8.35819829886205 9.33599030149150 20.2081839011130 + 20.2081839011131 20.8840650828481 + -0.739322855273308 9.029554957571739E-002 0.271884928440016 + 0.271884928440045 0.483420193903965 0.862818580519561 + 0.862818580519567 1.63916775693106 1.63916775693107 + 1.63916775693107 1.63935462221459 2.10930130100397 + 2.10930130100398 4.37545353804567 4.37545353804567 + 4.37545353804568 4.84297864134773 4.86650113028824 + 4.86650113028826 7.22087333038415 7.22087333038419 + 7.22087333038420 7.22087333038422 10.2352314287400 + 10.2352314287400 10.2352314287400 11.4825577174475 + 11.4825577174477 14.9448890175155 17.3299082910078 + 17.3299082910078 17.3299082910079 17.3299082910079 + 23.9547542919973 23.9547542919974 23.9547542919975 + 28.0912213614445 28.0912213614445 74.7996863211510 + 5.672616806027255E-002 0.144050424038878 0.391008557831608 + 0.620817931769684 0.620817931769696 1.04422227120537 + 1.83132216192941 1.83132216192943 2.59100973216119 + 3.45830647019850 3.45830647019851 3.45830647019853 + 4.28249463780962 4.28249463780965 6.31131400726975 + 8.39084600463260 8.39084600463261 8.39084600463265 + 9.41384662190717 9.41384662190725 18.1444440021522 + 20.2533913017644 20.2533913017644 20.2533913017644 + 20.9485485803340 20.9485485803340 5.672616806026244E-002 + 0.144050424038864 0.391008557831591 0.620817931769684 + 0.620817931769687 1.04422227120538 1.83132216192942 + 1.83132216192942 2.59100973216109 3.45830647019851 + 3.45830647019851 3.45830647019853 4.28249463780962 + 4.28249463780964 6.31131400726972 8.39084600463259 + 8.39084600463260 8.39084600463264 9.41384662190719 + 9.41384662190727 18.1444440021527 20.2533913017644 + 20.2533913017644 20.2533913017645 20.9485485803339 + 20.9485485803340 0.271884928440015 0.862818580519560 + 1.63916775693107 1.63916775693107 2.10930130100397 + 4.37545353804569 4.37545353804571 4.86650113028829 + 7.22087333038418 7.22087333038422 7.22087333038426 + 10.2352314287400 10.2352314287400 11.4825577174477 + 17.3299082910078 17.3299082910079 17.3299082910079 + 23.9547542919975 23.9547542919976 28.0912213614445 + 5.672616806026971E-002 0.144050424038871 0.391008557831609 + 0.620817931769675 0.620817931769684 1.04422227120539 + 1.83132216192941 1.83132216192944 2.59100973216102 + 3.45830647019850 3.45830647019851 3.45830647019852 + 4.28249463780961 4.28249463780963 6.31131400726968 + 8.39084600463258 8.39084600463260 8.39084600463267 + 9.41384662190717 9.41384662190725 18.1444440021527 + 20.2533913017644 20.2533913017644 20.2533913017645 + 20.9485485803340 20.9485485803340 0.271884928440035 + 0.862818580519564 1.63916775693107 1.63916775693107 + 2.10930130100397 4.37545353804567 4.37545353804570 + 4.86650113028827 7.22087333038421 7.22087333038424 + 7.22087333038426 10.2352314287400 10.2352314287401 + 11.4825577174476 17.3299082910078 17.3299082910079 + 17.3299082910079 23.9547542919973 23.9547542919975 + 28.0912213614444 0.271884928440036 0.862818580519558 + 1.63916775693106 1.63916775693107 2.10930130100396 + 4.37545353804567 4.37545353804569 4.86650113028825 + 7.22087333038420 7.22087333038423 7.22087333038425 + 10.2352314287400 10.2352314287400 11.4825577174477 + 17.3299082910078 17.3299082910079 17.3299082910079 + 23.9547542919974 23.9547542919975 28.0912213614445 + 0.620817931769692 1.83132216192941 3.45830647019854 + 3.45830647019854 4.28249463780960 8.39084600463262 + 8.39084600463269 9.41384662190715 20.2533913017644 + 20.2533913017645 20.9485485803340 + @CHECKOUT-I, Total execution time (CPU/WALL): 33.13/ 276.73 seconds. +--executable xvtran finished with status 0 in 276.81 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185494 + PPPH 1579844 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37548123 + PPPH1H 1632086 + PPPH2H 405614 + PPHH 17969 + PHPH1P 2412 + PHPH2P 23070 + PHHH1P 113 + PHHH2P 290 + HHHH 4 + + TOTAL 39629681 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -54.400923662897 a.u. + E2(AA) = -0.032066826086 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.077791497803 a.u. + E2(SINGLE) = -0.002136290074 a.u. + E2(TOT) = -0.109858323889 a.u. + Total MP2 energy = -54.512918276861 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01386 [ 4 3 117 72]-0.01386 [ 4 2 117 47]-0.01386 +[ 4 2 139 9] 0.01255 [ 3 2 94 10] 0.01170 [ 4 3 114 72]-0.01159 +[ 4 2 114 47]-0.01159 [ 3 2 72 44]-0.01159 [ 3 2 69 47]-0.01159 +[ 4 3 117 69]-0.01159 [ 4 2 117 44]-0.01159 [ 3 2 97 16]-0.01158 +[ 4 3 114 69]-0.01122 [ 4 2 114 44]-0.01122 [ 3 2 69 44]-0.01122 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0861238439. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 1 10 67] 0.01855 [ 4 1 9 113] 0.01728 [ 4 1 15 113]-0.01705 +[ 2 1 139 113] 0.01620 [ 3 1 159 113] 0.01620 [ 4 1 139 41] 0.01620 +[ 2 1 94 67] 0.01620 [ 3 1 94 41] 0.01620 [ 4 1 159 67] 0.01620 +[ 2 1 16 41]-0.01559 [ 2 1 9 41]-0.01484 [ 3 1 162 113]-0.01483 +[ 2 1 142 113]-0.01483 [ 4 1 162 67]-0.01483 [ 4 1 142 41]-0.01483 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1376893078. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.61/ 117.43 seconds. +--executable xintprc finished with status 0 in 117.60 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.112043438223 a.u. + transposing abij + The total correlation energy is -0.123974579497 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.44748413E-02. + Largest element of DIIS residual : 0.44748413E-02. + transposing abij + The total correlation energy is -0.126968093353 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.15390217E-02. + Largest element of DIIS residual : -0.15906666E-02. + transposing abij + The total correlation energy is -0.128101223276 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.53942152E-03. + Largest element of DIIS residual : 0.78515791E-03. + transposing abij + The total correlation energy is -0.128263522106 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.27085699E-03. + Largest element of DIIS residual : 0.14766969E-03. + transposing abij + The total correlation energy is -0.128301996635 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.10684708E-03. + Largest element of DIIS residual : 0.49989342E-04. + transposing abij + The total correlation energy is -0.128303555624 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.28405710E-04. + Largest element of DIIS residual : 0.23156876E-04. + transposing abij + The total correlation energy is -0.128305724586 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.86601830E-05. + Largest element of DIIS residual : 0.33798113E-05. + transposing abij + The total correlation energy is -0.128306567188 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.16109235E-05. + Largest element of DIIS residual : 0.11198726E-05. + transposing abij + The total correlation energy is -0.128306554151 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.56231120E-06. + Largest element of DIIS residual : -0.34944142E-06. + transposing abij + The total correlation energy is -0.128306559338 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.12941680E-06. + Largest element of DIIS residual : 0.11608332E-06. + transposing abij + The total correlation energy is -0.128306572790 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.61062497E-07. + Largest element of DIIS residual : 0.35329999E-07. + transposing abij + The total correlation energy is -0.128306583172 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.16496053E-07. + Largest element of DIIS residual : 0.54129051E-08. + transposing abij + The total correlation energy is -0.128306586670 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.53517209E-08. + Largest element of DIIS residual : 0.35128618E-08. + transposing abij + The total correlation energy is -0.128306587825 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.35205270E-08. + Largest element of DIIS residual : 0.19633871E-08. + transposing abij + The total correlation energy is -0.128306588374 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.89899409E-09. + Largest element of DIIS residual : 0.14809562E-08. + transposing abij + The total correlation energy is -0.128306588518 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.11135793E-08. + Largest element of DIIS residual : 0.44998304E-09. + transposing abij + The total correlation energy is -0.128306588675 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.37916108E-09. + Largest element of DIIS residual : 0.20179769E-09. + transposing abij + The total correlation energy is -0.128306588679 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.52997318E-09. + Largest element of DIIS residual : 0.95297626E-10. + transposing abij + The total correlation energy is -0.128306588721 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.12923996E-09. + Largest element of DIIS residual : 0.13371434E-10. + transposing abij + The total correlation energy is -0.128306588733 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.24322464E-10. + Largest element of DIIS residual : 0.89553338E-11. + Amplitude equations converged in 20iterations. + The total correlation energy is -0.128306588736 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ] 0.02178 [ 1 5 ]-0.01390 [ 1 11 ]-0.01374 +[ 3 68 ]-0.00284 [ 4 113 ]-0.00284 [ 2 43 ]-0.00284 +[ 4 120 ] 0.00264 [ 2 50 ] 0.00264 [ 3 75 ] 0.00264 +[ 2 44 ]-0.00240 [ 4 114 ]-0.00240 [ 3 69 ]-0.00240 +[ 1 22 ] 0.00238 [ 3 72 ] 0.00210 [ 2 47 ] 0.00210 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0306503278. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01679 [ 4 2 117 47]-0.01679 [ 4 3 117 72]-0.01679 +[ 4 3 114 72]-0.01447 [ 3 2 72 44]-0.01447 [ 4 2 114 47]-0.01447 +[ 4 2 117 44]-0.01447 [ 3 2 69 47]-0.01447 [ 4 3 117 69]-0.01447 +[ 4 2 114 44]-0.01412 [ 4 3 114 69]-0.01412 [ 3 2 69 44]-0.01412 +[ 4 2 139 9] 0.01333 [ 3 2 94 10] 0.01242 [ 3 2 97 16]-0.01212 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0984757683. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ]-0.02661 [ 1 2 ] 0.02202 [ 1 11 ] 0.00988 +[ 1 29 ]-0.00066 [ 1 17 ] 0.00056 [ 1 39 ] 0.00003 +[ 1 8 ] 0.00000 [ 1 9 ] 0.00000 [ 1 10 ] 0.00000 +[ 1 27 ] 0.00000 [ 1 19 ] 0.00000 [ 1 38 ] 0.00000 +[ 1 28 ] 0.00000 [ 1 35 ] 0.00000 [ 1 24 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0359406333. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 1 10 67] 0.02558 [ 4 1 9 113] 0.02383 [ 2 1 139 113] 0.02234 +[ 3 1 159 113] 0.02234 [ 4 1 139 41] 0.02234 [ 2 1 94 67] 0.02234 +[ 3 1 94 41] 0.02234 [ 4 1 159 67] 0.02234 [ 4 1 15 113]-0.02139 +[ 2 1 9 41]-0.02047 [ 2 1 16 41]-0.01956 [ 3 1 162 113]-0.01861 +[ 2 1 142 113]-0.01861 [ 4 1 162 67]-0.01861 [ 3 1 97 41]-0.01861 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1752410069. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.112043438223 -54.512967101120 DIIS + 1 -0.123974579497 -54.524898242394 DIIS + 2 -0.126968093353 -54.527891756251 DIIS + 3 -0.128101223276 -54.529024886174 DIIS + 4 -0.128263522106 -54.529187185004 DIIS + 5 -0.128301996635 -54.529225659532 DIIS + 6 -0.128303555624 -54.529227218521 DIIS + 7 -0.128305724586 -54.529229387483 DIIS + 8 -0.128306567188 -54.529230230086 DIIS + 9 -0.128306554151 -54.529230217048 DIIS + 10 -0.128306559338 -54.529230222236 DIIS + 11 -0.128306572790 -54.529230235687 DIIS + 12 -0.128306583172 -54.529230246069 DIIS + 13 -0.128306586670 -54.529230249567 DIIS + 14 -0.128306587825 -54.529230250723 DIIS + 15 -0.128306588374 -54.529230251271 DIIS + 16 -0.128306588518 -54.529230251416 DIIS + 17 -0.128306588675 -54.529230251572 DIIS + 18 -0.128306588679 -54.529230251577 DIIS + 19 -0.128306588721 -54.529230251619 DIIS + 20 -0.128306588736 -54.529230251633 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -54.40092366289743 a.u. + The correlation energy is -0.12830658873551 a.u. + The total energy is -54.52923025163293 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 1866.00/ 987.10 seconds. +--executable xvcc finished with status 0 in 987.20 seconds (walltime). + The final electronic energy is -54.529230251632931 a.u. + This computation required 1452.93 seconds (walltime). diff --git a/N/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt b/N/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt new file mode 100644 index 0000000..22ffa85 --- /dev/null +++ b/N/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt @@ -0,0 +1,1648 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra353 + Sun 24 Mar 2024 03:47:53 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 1.62 seconds. +--executable xjoda finished with status 0 in 2.03 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.590000000000000E-006 -1.230000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.351000000000000E-005 -9.580000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289300000000000E-004 -5.051000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650200000000000E-004 -2.126400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502190000000000E-003 -7.753400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129212000000000E-002 -2.506240000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261283000000000E-002 -7.365290000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329727000000001E-002 -1.930167000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985660000000 -4.471738000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003510000000 -8.606647000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159320000000 -0.133296270000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482690000000 -0.105965480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988409000000000E-002 0.134667340000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246630000000000E-003 0.433940070000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040110000000000E-003 0.452949020000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265900000000000E-004 0.134021640000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484100000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276340000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702420000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518943000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015050000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792090000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264780000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936550000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947929000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 480501 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112177 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362297 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108923 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 64.43/ 64.68 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.59/ 65.59 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 65.67 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.14 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -49.156928664160901 0.1074438650D+02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -51.182950784661408 0.1074277232D+02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -53.904482327626106 0.2064514531D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -51.993974159491408 0.2028669978D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -54.037551896188930 0.1747249747D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -54.349512456315111 0.6148417281D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -54.396870079520944 0.1923647709D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -54.395374333771066 0.1511442290D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -54.400861687725168 0.9309700259D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -54.400920082074293 0.7506064192D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -54.400923661638480 0.1577494329D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -54.400923662885432 0.5899365001D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -54.400923662897114 0.5306268296D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -54.400923662897434 0.6628527394D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -54.400923662897249 0.8810567328D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -54.400923662897384 0.3890857651D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -54.400923662897263 0.2679717559D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000002 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -54.400923662897426 0.1372113599D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -15.6725592990 -426.4720199432 Ag Ag (1) + 2 2 -1.1510337114 -31.3212196262 Ag Ag (1) + 3 67 -0.5675890152 -15.4448823053 T1u B3u (3) + 4 113 -0.5675890152 -15.4448823053 T1u B1u (5) + 5 41 -0.5675890152 -15.4448823053 T1u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 114 0.0724883838 1.9725092025 T1u B1u (5) + 7 42 0.0724883838 1.9725092025 T1u B2u (2) + 8 68 0.0724883838 1.9725092025 T1u B3u (3) + 9 3 0.0810189128 2.2046366993 Ag Ag (1) + 10 4 0.2639989798 7.1837774569 Hg Ag (1) + 11 5 0.2639989798 7.1837774569 Hg Ag (1) + 12 159 0.2639989798 7.1837774569 Hg B2g (7) + 13 93 0.2639989798 7.1837774569 Hg B1g (4) + 14 139 0.2639989798 7.1837774569 Hg B3g (6) + 15 69 0.3070769994 8.3559899628 T1u B3u (3) + 16 115 0.3070769994 8.3559899628 T1u B1u (5) + 17 43 0.3070769994 8.3559899628 T1u B2u (2) + 18 6 0.4440487735 12.0831814239 Ag Ag (1) + 19 44 0.6153654003 16.7449438393 u B2u (2) + 20 70 0.6153654003 16.7449438393 u B3u (3) + 21 71 0.6153654003 16.7449438393 u B3u (3) + 22 116 0.6153654003 16.7449438393 u B1u (5) + 23 45 0.6153654003 16.7449438393 u B2u (2) + 24 117 0.6153654003 16.7449438393 u B1u (5) + 25 179 0.6153654003 16.7449438393 u Au (8) + 26 7 0.8019188010 21.8213199500 Hg Ag (1) + 27 140 0.8019188010 21.8213199500 Hg B3g (6) + 28 160 0.8019188010 21.8213199500 Hg B2g (7) + 29 8 0.8019188010 21.8213199500 Hg Ag (1) + 30 94 0.8019188010 21.8213199500 Hg B1g (4) + 31 72 0.9379706657 25.5234794029 T1u B3u (3) + 32 118 0.9379706657 25.5234794029 T1u B1u (5) + 33 46 0.9379706657 25.5234794029 T1u B2u (2) + 34 9 1.5636841368 42.5500085620 Ag Ag (1) + 35 161 1.6288978133 44.3245629161 g B2g (7) + 36 141 1.6288978133 44.3245629161 g B3g (6) + 37 10 1.6288978133 44.3245629161 g Ag (1) + 38 95 1.6288978133 44.3245629161 g B1g (4) + 39 142 1.6288978133 44.3245629161 g B3g (6) + 40 11 1.6288978133 44.3245629161 g Ag (1) + 41 12 1.6288978133 44.3245629161 g Ag (1) + 42 162 1.6288978133 44.3245629161 g B2g (7) + 43 96 1.6288978133 44.3245629161 g B1g (4) + 44 47 1.7968679805 48.8952635359 u B2u (2) + 45 73 1.7968679805 48.8952635359 u B3u (3) + 46 48 1.7968679805 48.8952635359 u B2u (2) + 47 119 1.7968679805 48.8952635359 u B1u (5) + 48 180 1.7968679805 48.8952635359 u Au (8) + 49 120 1.7968679805 48.8952635359 u B1u (5) + 50 74 1.7968679805 48.8952635359 u B3u (3) + 51 13 1.9886489648 54.1138894293 Hg Ag (1) + 52 163 1.9886489648 54.1138894293 Hg B2g (7) + 53 143 1.9886489648 54.1138894293 Hg B3g (6) + 54 97 1.9886489648 54.1138894293 Hg B1g (4) + 55 14 1.9886489648 54.1138894293 Hg Ag (1) + 56 121 2.4804615641 67.4967906306 T1u B1u (5) + 57 75 2.4804615641 67.4967906306 T1u B3u (3) + 58 49 2.4804615641 67.4967906306 T1u B2u (2) + 59 122 3.4446132509 93.7326918345 B1u (5) + 60 50 3.4446132509 93.7326918345 B2u (2) + 61 76 3.4446132509 93.7326918345 B3u (3) + 62 51 3.4446132509 93.7326918345 B2u (2) + 63 123 3.4446132509 93.7326918345 B1u (5) + 64 77 3.4446132509 93.7326918345 B3u (3) + 65 78 3.4446132509 93.7326918345 B3u (3) + 66 124 3.4446132509 93.7326918345 B1u (5) + 67 52 3.4446132509 93.7326918345 B2u (2) + 68 181 3.4446132509 93.7326918345 Au (8) + 69 182 3.4446132509 93.7326918345 Au (8) + 70 79 4.2143925038 114.6794502203 u B3u (3) + 71 183 4.2143925038 114.6794502203 u Au (8) + 72 125 4.2143925038 114.6794502203 u B1u (5) + 73 53 4.2143925038 114.6794502203 u B2u (2) + 74 80 4.2143925038 114.6794502203 u B3u (3) + 75 126 4.2143925038 114.6794502203 u B1u (5) + 76 54 4.2143925038 114.6794502203 u B2u (2) + 77 164 4.3394426141 118.0822367144 g Ag (7) + 78 15 4.3394426141 118.0822367144 g B2g (1) + 79 16 4.3394426141 118.0822367144 g Ag (1) + 80 165 4.3394426141 118.0822367144 g B2g (7) + 81 17 4.3394426141 118.0822367144 g Ag (1) + 82 144 4.3394426141 118.0822367144 g B3g (6) + 83 98 4.3394426141 118.0822367144 g B1g (4) + 84 145 4.3394426141 118.0822367144 g B3g (6) + 85 99 4.3394426141 118.0822367144 g B1g (4) + 86 18 4.7418363845 129.0319278800 Hg Ag (1) + 87 19 4.7418363845 129.0319278800 Hg Ag (1) + 88 146 4.7418363845 129.0319278800 Hg B3g (6) + 89 166 4.7418363845 129.0319278800 Hg B2g (7) + 90 100 4.7418363845 129.0319278800 Hg B1g (4) + 91 20 4.7546434558 129.3804260047 Ag Ag (1) + 92 55 6.2144271897 169.1031608699 T1u B2u (2) + 93 81 6.2144271897 169.1031608699 T1u B3u (3) + 94 127 6.2144271897 169.1031608699 T1u B1u (5) + 95 21 7.2023350848 195.9855013679 XXXX XXXX (1) + 96 101 7.2023350848 195.9855013679 XXXX XXXX (4) + 97 22 7.2023350848 195.9855013679 XXXX XXXX (1) + 98 23 7.2023350848 195.9855013679 XXXX XXXX (1) + 99 167 7.2023350848 195.9855013679 XXXX XXXX (7) + 100 147 7.2023350848 195.9855013679 XXXX XXXX (6) + 101 102 7.2023350848 195.9855013679 XXXX XXXX (4) + 102 24 7.2023350848 195.9855013679 XXXX XXXX (1) + 103 168 7.2023350848 195.9855013679 XXXX XXXX (7) + 104 169 7.2023350848 195.9855013679 XXXX XXXX (7) + 105 148 7.2023350848 195.9855013679 XXXX XXXX (6) + 106 149 7.2023350848 195.9855013679 XXXX XXXX (6) + 107 103 7.2023350848 195.9855013679 XXXX XXXX (4) + 108 128 8.3581982989 227.4381384436 B1u (5) + 109 82 8.3581982989 227.4381384436 B3u (3) + 110 129 8.3581982989 227.4381384436 B1u (5) + 111 56 8.3581982989 227.4381384436 B2u (2) + 112 57 8.3581982989 227.4381384436 B2u (2) + 113 83 8.3581982989 227.4381384436 B3u (3) + 114 184 8.3581982989 227.4381384436 Au (8) + 115 84 8.3581982989 227.4381384436 B3u (3) + 116 58 8.3581982989 227.4381384436 B2u (2) + 117 130 8.3581982989 227.4381384436 B1u (5) + 118 185 8.3581982989 227.4381384436 Au (8) + 119 186 9.3359903015 254.0452115126 u Au (8) + 120 59 9.3359903015 254.0452115126 u B2u (2) + 121 131 9.3359903015 254.0452115126 u B1u (5) + 122 85 9.3359903015 254.0452115126 u B3u (3) + 123 60 9.3359903015 254.0452115126 u B2u (2) + 124 86 9.3359903015 254.0452115126 u B3u (3) + 125 132 9.3359903015 254.0452115126 u B1u (5) + 126 25 10.1791736821 276.9893977575 g Ag (1) + 127 150 10.1791736821 276.9893977575 g B3g (6) + 128 170 10.1791736821 276.9893977575 g B2g (7) + 129 26 10.1791736821 276.9893977575 g Ag (1) + 130 27 10.1791736821 276.9893977575 g Ag (1) + 131 104 10.1791736821 276.9893977575 g B1g (4) + 132 171 10.1791736821 276.9893977575 g B2g (7) + 133 105 10.1791736821 276.9893977575 g B1g (4) + 134 151 10.1791736821 276.9893977575 g B3g (6) + 135 28 11.3883181673 309.8918919310 Hg Ag (1) + 136 152 11.3883181673 309.8918919310 Hg B3g (6) + 137 106 11.3883181673 309.8918919310 Hg B1g (4) + 138 29 11.3883181673 309.8918919310 Hg Ag (1) + 139 172 11.3883181673 309.8918919311 Hg B2g (7) + 140 30 14.8802102428 404.9111059888 Ag Ag (1) + 141 153 17.2976278488 470.6923833034 XXXX XXXX (6) + 142 107 17.2976278488 470.6923833034 XXXX XXXX (4) + 143 31 17.2976278488 470.6923833034 XXXX XXXX (1) + 144 173 17.2976278488 470.6923833034 XXXX XXXX (7) + 145 32 17.2976278488 470.6923833034 XXXX XXXX (1) + 146 154 17.2976278488 470.6923833034 XXXX XXXX (6) + 147 174 17.2976278488 470.6923833034 XXXX XXXX (7) + 148 33 17.2976278488 470.6923833034 XXXX XXXX (1) + 149 108 17.2976278488 470.6923833034 XXXX XXXX (4) + 150 155 17.2976278488 470.6923833034 XXXX XXXX (6) + 151 34 17.2976278488 470.6923833034 XXXX XXXX (1) + 152 109 17.2976278488 470.6923833034 XXXX XXXX (4) + 153 175 17.2976278488 470.6923833034 XXXX XXXX (7) + 154 61 18.0831991513 492.0688652047 T1u B2u (2) + 155 133 18.0831991513 492.0688652047 T1u B1u (5) + 156 87 18.0831991513 492.0688652047 T1u B3u (3) + 157 62 20.2081839011 549.8926399509 B2u (2) + 158 88 20.2081839011 549.8926399509 B3u (3) + 159 63 20.2081839011 549.8926399509 B2u (2) + 160 187 20.2081839011 549.8926399509 Au (8) + 161 134 20.2081839011 549.8926399509 B1u (5) + 162 64 20.2081839011 549.8926399509 B2u (2) + 163 89 20.2081839011 549.8926399509 B3u (3) + 164 135 20.2081839011 549.8926399509 B1u (5) + 165 90 20.2081839011 549.8926399509 B3u (3) + 166 188 20.2081839011 549.8926399509 Au (8) + 167 136 20.2081839011 549.8926399509 B1u (5) + 168 91 20.8840650828 568.2843019199 u B3u (3) + 169 65 20.8840650828 568.2843019199 u B2u (2) + 170 137 20.8840650828 568.2843019199 u B1u (5) + 171 189 20.8840650828 568.2843019199 u Au (8) + 172 92 20.8840650828 568.2843019199 u B3u (3) + 173 138 20.8840650828 568.2843019199 u B2u (5) + 174 66 20.8840650828 568.2843019199 u B1u (2) + 175 35 23.9006896128 650.3708285772 g Ag (1) + 176 156 23.9006896128 650.3708285772 g B3g (6) + 177 176 23.9006896128 650.3708285772 g B2g (7) + 178 36 23.9006896128 650.3708285772 g Ag (1) + 179 157 23.9006896128 650.3708285772 g B3g (6) + 180 177 23.9006896128 650.3708285772 g Ag (7) + 181 37 23.9006896128 650.3708285772 g B2g (1) + 182 110 23.9006896128 650.3708285772 g B1g (4) + 183 111 23.9006896128 650.3708285772 g B1g (4) + 184 158 28.0358432215 762.8940788437 Hg B3g (6) + 185 112 28.0358432215 762.8940788437 Hg B1g (4) + 186 38 28.0358432215 762.8940788437 Hg Ag (1) + 187 178 28.0358432215 762.8940788437 Hg B2g (7) + 188 39 28.0358432215 762.8940788437 Hg Ag (1) + 189 40 74.7779919739 2034.8126094837 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -15.5858556087 -424.1126925853 Ag Ag (1) + 2 2 -0.7393228553 -20.1179976712 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 0.0567261681 1.5435975079 T1u B3u (3) + 4 113 0.0567261681 1.5435975079 T1u B1u (5) + 5 41 0.0567261681 1.5435975079 T1u B2u (2) + 6 3 0.0902955496 2.4570668188 Ag Ag (1) + 7 68 0.1440504240 3.9198113175 T1u B3u (3) + 8 114 0.1440504240 3.9198113175 T1u B1u (5) + 9 42 0.1440504240 3.9198113175 T1u B2u (2) + 10 93 0.2718849284 7.3983650285 Hg B1g (4) + 11 4 0.2718849284 7.3983650285 Hg Ag (1) + 12 139 0.2718849284 7.3983650285 Hg B3g (6) + 13 159 0.2718849284 7.3983650285 Hg B2g (7) + 14 5 0.2718849284 7.3983650285 Hg Ag (1) + 15 69 0.3910085578 10.6398837798 T1u B3u (3) + 16 43 0.3910085578 10.6398837798 T1u B2u (2) + 17 115 0.3910085578 10.6398837798 T1u B1u (5) + 18 6 0.4834201939 13.1545322396 Ag Ag (1) + 19 116 0.6208179318 16.8933147630 u B1u (5) + 20 117 0.6208179318 16.8933147630 u B1u (5) + 21 70 0.6208179318 16.8933147630 u B3u (3) + 22 44 0.6208179318 16.8933147630 u B2u (2) + 23 71 0.6208179318 16.8933147630 u B3u (3) + 24 179 0.6208179318 16.8933147630 u Au (8) + 25 45 0.6208179318 16.8933147630 u B2u (2) + 26 160 0.8628185805 23.4784871992 Hg B2g (7) + 27 94 0.8628185805 23.4784871992 Hg B1g (4) + 28 7 0.8628185805 23.4784871992 Hg Ag (1) + 29 140 0.8628185805 23.4784871992 Hg B3g (6) + 30 8 0.8628185805 23.4784871992 Hg Ag (1) + 31 46 1.0442222712 28.4147325766 T1u B2u (2) + 32 72 1.0442222712 28.4147325766 T1u B3u (3) + 33 118 1.0442222712 28.4147325766 T1u B1u (5) + 34 161 1.6391677569 44.6040222908 g B2g (7) + 35 9 1.6391677569 44.6040222908 g Ag (1) + 36 10 1.6391677569 44.6040222908 g Ag (1) + 37 141 1.6391677569 44.6040222908 g B3g (6) + 38 162 1.6391677569 44.6040222908 g B2g (7) + 39 95 1.6391677569 44.6040222908 g B1g (4) + 40 96 1.6391677569 44.6040222908 g B1g (4) + 41 11 1.6391677569 44.6040222908 g Ag (1) + 42 142 1.6391677569 44.6040222908 g B3g (6) + 43 12 1.6393546222 44.6091071536 Ag Ag (1) + 44 119 1.8313221619 49.8328094772 u B1u (5) + 45 47 1.8313221619 49.8328094772 u B2u (2) + 46 180 1.8313221619 49.8328094772 u Au (8) + 47 73 1.8313221619 49.8328094772 u B3u (3) + 48 74 1.8313221619 49.8328094772 u B3u (3) + 49 48 1.8313221619 49.8328094772 u B2u (2) + 50 120 1.8313221619 49.8328094772 u B1u (5) + 51 163 2.1093013010 57.3970064077 Hg B2g (7) + 52 143 2.1093013010 57.3970064077 Hg B3g (6) + 53 13 2.1093013010 57.3970064077 Hg Ag (1) + 54 97 2.1093013010 57.3970064077 Hg B1g (4) + 55 14 2.1093013010 57.3970064077 Hg Ag (1) + 56 121 2.5910097322 70.5049592150 T1u B1u (5) + 57 75 2.5910097322 70.5049592150 T1u B3u (3) + 58 49 2.5910097322 70.5049592150 T1u B2u (2) + 59 122 3.4583064702 94.1053032753 B1u (5) + 60 50 3.4583064702 94.1053032753 B2u (2) + 61 76 3.4583064702 94.1053032753 B3u (3) + 62 123 3.4583064702 94.1053032753 B1u (5) + 63 51 3.4583064702 94.1053032753 B2u (2) + 64 77 3.4583064702 94.1053032753 B3u (3) + 65 124 3.4583064702 94.1053032753 B1u (5) + 66 78 3.4583064702 94.1053032753 B3u (3) + 67 52 3.4583064702 94.1053032753 B2u (2) + 68 181 3.4583064702 94.1053032753 Au (8) + 69 182 3.4583064702 94.1053032753 Au (8) + 70 183 4.2824946378 116.5326034979 u Au (8) + 71 125 4.2824946378 116.5326034979 u B1u (5) + 72 79 4.2824946378 116.5326034979 u B3u (3) + 73 53 4.2824946378 116.5326034979 u B2u (2) + 74 126 4.2824946378 116.5326034979 u B1u (5) + 75 80 4.2824946378 116.5326034979 u B3u (3) + 76 54 4.2824946378 116.5326034979 u B2u (2) + 77 164 4.3754535380 119.0621437726 g B2g (7) + 78 15 4.3754535380 119.0621437726 g Ag (1) + 79 16 4.3754535380 119.0621437726 g Ag (1) + 80 144 4.3754535380 119.0621437726 g B3g (6) + 81 17 4.3754535380 119.0621437726 g Ag (1) + 82 165 4.3754535380 119.0621437726 g B2g (7) + 83 98 4.3754535380 119.0621437726 g B1g (4) + 84 145 4.3754535380 119.0621437726 g B3g (6) + 85 99 4.3754535380 119.0621437726 g B1g (4) + 86 18 4.8429786413 131.7841486077 Ag Ag (1) + 87 19 4.8665011303 132.4242280728 Hg Ag (1) + 88 166 4.8665011303 132.4242280728 Hg B2g (7) + 89 20 4.8665011303 132.4242280728 Hg Ag (1) + 90 146 4.8665011303 132.4242280728 Hg B3g (6) + 91 100 4.8665011303 132.4242280728 Hg B1g (4) + 92 127 6.3113140073 171.7395852096 T1u B1u (5) + 93 81 6.3113140073 171.7395852096 T1u B3u (3) + 94 55 6.3113140073 171.7395852096 T1u B2u (2) + 95 21 7.2208733304 196.4899526759 XXXX XXXX (1) + 96 101 7.2208733304 196.4899526759 XXXX XXXX (4) + 97 22 7.2208733304 196.4899526759 XXXX XXXX (1) + 98 23 7.2208733304 196.4899526759 XXXX XXXX (1) + 99 167 7.2208733304 196.4899526759 XXXX XXXX (7) + 100 147 7.2208733304 196.4899526759 XXXX XXXX (6) + 101 24 7.2208733304 196.4899526759 XXXX XXXX (1) + 102 102 7.2208733304 196.4899526759 XXXX XXXX (4) + 103 168 7.2208733304 196.4899526759 XXXX XXXX (7) + 104 148 7.2208733304 196.4899526759 XXXX XXXX (6) + 105 169 7.2208733304 196.4899526759 XXXX XXXX (7) + 106 149 7.2208733304 196.4899526759 XXXX XXXX (6) + 107 103 7.2208733304 196.4899526759 XXXX XXXX (4) + 108 128 8.3908460046 228.3265276824 B1u (5) + 109 82 8.3908460046 228.3265276824 B3u (3) + 110 56 8.3908460046 228.3265276824 B2u (2) + 111 83 8.3908460046 228.3265276824 B3u (3) + 112 129 8.3908460046 228.3265276824 B1u (5) + 113 57 8.3908460046 228.3265276824 B2u (2) + 114 184 8.3908460046 228.3265276824 Au (8) + 115 84 8.3908460046 228.3265276824 B3u (3) + 116 58 8.3908460046 228.3265276824 B2u (2) + 117 130 8.3908460046 228.3265276824 B1u (5) + 118 185 8.3908460046 228.3265276824 Au (8) + 119 186 9.4138466219 256.1637896975 u Au (8) + 120 59 9.4138466219 256.1637896975 u B2u (2) + 121 131 9.4138466219 256.1637896975 u B1u (5) + 122 85 9.4138466219 256.1637896975 u B3u (3) + 123 132 9.4138466219 256.1637896975 u B1u (5) + 124 60 9.4138466219 256.1637896975 u B2u (2) + 125 86 9.4138466219 256.1637896975 u B3u (3) + 126 25 10.2352314287 278.5148065952 g Ag (1) + 127 150 10.2352314287 278.5148065952 g B3g (6) + 128 26 10.2352314287 278.5148065952 g Ag (1) + 129 170 10.2352314287 278.5148065952 g B2g (7) + 130 27 10.2352314287 278.5148065952 g Ag (1) + 131 104 10.2352314287 278.5148065952 g B1g (4) + 132 171 10.2352314287 278.5148065952 g B2g (7) + 133 105 10.2352314287 278.5148065952 g B1g (4) + 134 151 10.2352314287 278.5148065952 g B3g (6) + 135 28 11.4825577174 312.4562804621 Hg Ag (1) + 136 152 11.4825577174 312.4562804621 Hg B3g (6) + 137 106 11.4825577174 312.4562804621 Hg B1g (4) + 138 29 11.4825577174 312.4562804621 Hg Ag (1) + 139 172 11.4825577174 312.4562804621 Hg B2g (7) + 140 30 14.9448890175 406.6711049261 Ag Ag (1) + 141 107 17.3299082910 471.5707787935 XXXX XXXX (4) + 142 173 17.3299082910 471.5707787935 XXXX XXXX (7) + 143 153 17.3299082910 471.5707787935 XXXX XXXX (6) + 144 31 17.3299082910 471.5707787935 XXXX XXXX (1) + 145 32 17.3299082910 471.5707787935 XXXX XXXX (1) + 146 154 17.3299082910 471.5707787935 XXXX XXXX (6) + 147 174 17.3299082910 471.5707787935 XXXX XXXX (7) + 148 108 17.3299082910 471.5707787935 XXXX XXXX (4) + 149 33 17.3299082910 471.5707787935 XXXX XXXX (1) + 150 109 17.3299082910 471.5707787935 XXXX XXXX (4) + 151 155 17.3299082910 471.5707787935 XXXX XXXX (6) + 152 175 17.3299082910 471.5707787935 XXXX XXXX (7) + 153 34 17.3299082910 471.5707787935 XXXX XXXX (1) + 154 61 18.1444440022 493.7354223224 T1u B2u (2) + 155 87 18.1444440022 493.7354223224 T1u B3u (3) + 156 133 18.1444440022 493.7354223224 T1u B1u (5) + 157 62 20.2533913018 551.1227958625 B2u (2) + 158 88 20.2533913018 551.1227958625 B3u (3) + 159 134 20.2533913018 551.1227958625 B2u (5) + 160 63 20.2533913018 551.1227958625 B1u (2) + 161 64 20.2533913018 551.1227958625 B2u (2) + 162 187 20.2533913018 551.1227958625 Au (8) + 163 89 20.2533913018 551.1227958625 B3u (3) + 164 135 20.2533913018 551.1227958625 B1u (5) + 165 188 20.2533913018 551.1227958625 Au (8) + 166 136 20.2533913018 551.1227958625 B1u (5) + 167 90 20.2533913018 551.1227958625 B3u (3) + 168 91 20.9485485803 570.0389870930 u B3u (3) + 169 65 20.9485485803 570.0389870930 u B2u (2) + 170 137 20.9485485803 570.0389870930 u B1u (5) + 171 189 20.9485485803 570.0389870930 u Au (8) + 172 66 20.9485485803 570.0389870930 u B2u (2) + 173 92 20.9485485803 570.0389870930 u B3u (3) + 174 138 20.9485485803 570.0389870930 u B1u (5) + 175 35 23.9547542920 651.8420032923 g Ag (1) + 176 156 23.9547542920 651.8420032923 g B3g (6) + 177 36 23.9547542920 651.8420032923 g Ag (1) + 178 176 23.9547542920 651.8420032923 g B2g (7) + 179 110 23.9547542920 651.8420032923 g B1g (4) + 180 157 23.9547542920 651.8420032923 g B3g (6) + 181 37 23.9547542920 651.8420032923 g Ag (1) + 182 177 23.9547542920 651.8420032923 g B2g (7) + 183 111 23.9547542920 651.8420032923 g B1g (4) + 184 158 28.0912213614 764.4009946405 Hg B3g (6) + 185 38 28.0912213614 764.4009946405 Hg Ag (1) + 186 112 28.0912213614 764.4009946405 Hg B1g (4) + 187 39 28.0912213614 764.4009946405 Hg Ag (1) + 188 178 28.0912213614 764.4009946405 Hg B2g (7) + 189 40 74.7996863212 2035.4029426846 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 12.15/ 4.12 seconds. +--executable xvscf finished with status 0 in 4.20 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480501 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362297 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112177 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108923 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464895 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.1510337 1 95 1.6288978 4 + 2 -0.5675890 2 96 1.6288978 4 + 3 -0.5675890 3 97 1.9886490 4 + 4 -0.5675890 5 98 4.3394426 4 + 5 0.0810189 1 99 4.3394426 4 + 6 0.2639990 1 100 4.7418364 4 + 7 0.2639990 1 101 7.2023351 4 + 8 0.4440488 1 102 7.2023351 4 + 9 0.8019188 1 103 7.2023351 4 + 10 0.8019188 1 104 10.1791737 4 + 11 1.5636841 1 105 10.1791737 4 + 12 1.6288978 1 106 11.3883182 4 + 13 1.6288978 1 107 17.2976278 4 + 14 1.6288978 1 108 17.2976278 4 + 15 1.9886490 1 109 17.2976278 4 + 16 1.9886490 1 110 23.9006896 4 + 17 4.3394426 1 111 23.9006896 4 + 18 4.3394426 1 112 28.0358432 4 + 19 4.3394426 1 113 0.0724884 5 + 20 4.7418364 1 114 0.3070770 5 + 21 4.7418364 1 115 0.6153654 5 + 22 4.7546435 1 116 0.6153654 5 + 23 7.2023351 1 117 0.9379707 5 + 24 7.2023351 1 118 1.7968680 5 + 25 7.2023351 1 119 1.7968680 5 + 26 7.2023351 1 120 2.4804616 5 + 27 10.1791737 1 121 3.4446133 5 + 28 10.1791737 1 122 3.4446133 5 + 29 10.1791737 1 123 3.4446133 5 + 30 11.3883182 1 124 4.2143925 5 + 31 11.3883182 1 125 4.2143925 5 + 32 14.8802102 1 126 6.2144272 5 + 33 17.2976278 1 127 8.3581983 5 + 34 17.2976278 1 128 8.3581983 5 + 35 17.2976278 1 129 8.3581983 5 + 36 17.2976278 1 130 9.3359903 5 + 37 23.9006896 1 131 9.3359903 5 + 38 23.9006896 1 132 18.0831992 5 + 39 23.9006896 1 133 20.2081839 5 + 40 28.0358432 1 134 20.2081839 5 + 41 28.0358432 1 135 20.2081839 5 + 42 74.7779920 1 136 20.8840651 5 + 43 0.0724884 2 137 20.8840651 5 + 44 0.3070770 2 138 0.2639990 6 + 45 0.6153654 2 139 0.8019188 6 + 46 0.6153654 2 140 1.6288978 6 + 47 0.9379707 2 141 1.6288978 6 + 48 1.7968680 2 142 1.9886490 6 + 49 1.7968680 2 143 4.3394426 6 + 50 2.4804616 2 144 4.3394426 6 + 51 3.4446133 2 145 4.7418364 6 + 52 3.4446133 2 146 7.2023351 6 + 53 3.4446133 2 147 7.2023351 6 + 54 4.2143925 2 148 7.2023351 6 + 55 4.2143925 2 149 10.1791737 6 + 56 6.2144272 2 150 10.1791737 6 + 57 8.3581983 2 151 11.3883182 6 + 58 8.3581983 2 152 17.2976278 6 + 59 8.3581983 2 153 17.2976278 6 + 60 9.3359903 2 154 17.2976278 6 + 61 9.3359903 2 155 23.9006896 6 + 62 18.0831992 2 156 23.9006896 6 + 63 20.2081839 2 157 28.0358432 6 + 64 20.2081839 2 158 0.2639990 7 + 65 20.2081839 2 159 0.8019188 7 + 66 20.8840651 2 160 1.6288978 7 + 67 20.8840651 2 161 1.6288978 7 + 68 0.0724884 3 162 1.9886490 7 + 69 0.3070770 3 163 4.3394426 7 + 70 0.6153654 3 164 4.3394426 7 + 71 0.6153654 3 165 4.7418364 7 + 72 0.9379707 3 166 7.2023351 7 + 73 1.7968680 3 167 7.2023351 7 + 74 1.7968680 3 168 7.2023351 7 + 75 2.4804616 3 169 10.1791737 7 + 76 3.4446133 3 170 10.1791737 7 + 77 3.4446133 3 171 11.3883182 7 + 78 3.4446133 3 172 17.2976278 7 + 79 4.2143925 3 173 17.2976278 7 + 80 4.2143925 3 174 17.2976278 7 + 81 6.2144272 3 175 23.9006896 7 + 82 8.3581983 3 176 23.9006896 7 + 83 8.3581983 3 177 28.0358432 7 + 84 8.3581983 3 178 0.6153654 8 + 85 9.3359903 3 179 1.7968680 8 + 86 9.3359903 3 180 3.4446133 8 + 87 18.0831992 3 181 3.4446133 8 + 88 20.2081839 3 182 4.2143925 8 + 89 20.2081839 3 183 8.3581983 8 + 90 20.2081839 3 184 8.3581983 8 + 91 20.8840651 3 185 9.3359903 8 + 92 20.8840651 3 186 20.2081839 8 + 93 0.2639990 4 187 20.2081839 8 + 94 0.8019188 4 188 20.8840651 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -0.7393229 1 95 1.6391678 4 + 2 0.0902955 1 96 2.1093013 4 + 3 0.2718849 1 97 4.3754535 4 + 4 0.2718849 1 98 4.3754535 4 + 5 0.4834202 1 99 4.8665011 4 + 6 0.8628186 1 100 7.2208733 4 + 7 0.8628186 1 101 7.2208733 4 + 8 1.6391678 1 102 7.2208733 4 + 9 1.6391678 1 103 10.2352314 4 + 10 1.6391678 1 104 10.2352314 4 + 11 1.6393546 1 105 11.4825577 4 + 12 2.1093013 1 106 17.3299083 4 + 13 2.1093013 1 107 17.3299083 4 + 14 4.3754535 1 108 17.3299083 4 + 15 4.3754535 1 109 23.9547543 4 + 16 4.3754535 1 110 23.9547543 4 + 17 4.8429786 1 111 28.0912214 4 + 18 4.8665011 1 112 0.0567262 5 + 19 4.8665011 1 113 0.1440504 5 + 20 7.2208733 1 114 0.3910086 5 + 21 7.2208733 1 115 0.6208179 5 + 22 7.2208733 1 116 0.6208179 5 + 23 7.2208733 1 117 1.0442223 5 + 24 10.2352314 1 118 1.8313222 5 + 25 10.2352314 1 119 1.8313222 5 + 26 10.2352314 1 120 2.5910097 5 + 27 11.4825577 1 121 3.4583065 5 + 28 11.4825577 1 122 3.4583065 5 + 29 14.9448890 1 123 3.4583065 5 + 30 17.3299083 1 124 4.2824946 5 + 31 17.3299083 1 125 4.2824946 5 + 32 17.3299083 1 126 6.3113140 5 + 33 17.3299083 1 127 8.3908460 5 + 34 23.9547543 1 128 8.3908460 5 + 35 23.9547543 1 129 8.3908460 5 + 36 23.9547543 1 130 9.4138466 5 + 37 28.0912214 1 131 9.4138466 5 + 38 28.0912214 1 132 18.1444440 5 + 39 74.7996863 1 133 20.2533913 5 + 40 0.0567262 2 134 20.2533913 5 + 41 0.1440504 2 135 20.2533913 5 + 42 0.3910086 2 136 20.9485486 5 + 43 0.6208179 2 137 20.9485486 5 + 44 0.6208179 2 138 0.2718849 6 + 45 1.0442223 2 139 0.8628186 6 + 46 1.8313222 2 140 1.6391678 6 + 47 1.8313222 2 141 1.6391678 6 + 48 2.5910097 2 142 2.1093013 6 + 49 3.4583065 2 143 4.3754535 6 + 50 3.4583065 2 144 4.3754535 6 + 51 3.4583065 2 145 4.8665011 6 + 52 4.2824946 2 146 7.2208733 6 + 53 4.2824946 2 147 7.2208733 6 + 54 6.3113140 2 148 7.2208733 6 + 55 8.3908460 2 149 10.2352314 6 + 56 8.3908460 2 150 10.2352314 6 + 57 8.3908460 2 151 11.4825577 6 + 58 9.4138466 2 152 17.3299083 6 + 59 9.4138466 2 153 17.3299083 6 + 60 18.1444440 2 154 17.3299083 6 + 61 20.2533913 2 155 23.9547543 6 + 62 20.2533913 2 156 23.9547543 6 + 63 20.2533913 2 157 28.0912214 6 + 64 20.9485486 2 158 0.2718849 7 + 65 20.9485486 2 159 0.8628186 7 + 66 0.0567262 3 160 1.6391678 7 + 67 0.1440504 3 161 1.6391678 7 + 68 0.3910086 3 162 2.1093013 7 + 69 0.6208179 3 163 4.3754535 7 + 70 0.6208179 3 164 4.3754535 7 + 71 1.0442223 3 165 4.8665011 7 + 72 1.8313222 3 166 7.2208733 7 + 73 1.8313222 3 167 7.2208733 7 + 74 2.5910097 3 168 7.2208733 7 + 75 3.4583065 3 169 10.2352314 7 + 76 3.4583065 3 170 10.2352314 7 + 77 3.4583065 3 171 11.4825577 7 + 78 4.2824946 3 172 17.3299083 7 + 79 4.2824946 3 173 17.3299083 7 + 80 6.3113140 3 174 17.3299083 7 + 81 8.3908460 3 175 23.9547543 7 + 82 8.3908460 3 176 23.9547543 7 + 83 8.3908460 3 177 28.0912214 7 + 84 9.4138466 3 178 0.6208179 8 + 85 9.4138466 3 179 1.8313222 8 + 86 18.1444440 3 180 3.4583065 8 + 87 20.2533913 3 181 3.4583065 8 + 88 20.2533913 3 182 4.2824946 8 + 89 20.2533913 3 183 8.3908460 8 + 90 20.9485486 3 184 8.3908460 8 + 91 20.9485486 3 185 9.4138466 8 + 92 0.2718849 4 186 20.2533913 8 + 93 0.8628186 4 187 20.2533913 8 + 94 1.6391678 4 188 20.9485486 8 +------------------------------------------------------------------------ + -1.15103371136370 -0.567589015166780 -0.567589015166793 + -0.567589015166789 8.101891281526763E-002 0.263998979813598 + 0.263998979813600 0.444048773495680 0.801918801010720 + 0.801918801010725 1.56368413676584 1.62889781326165 + 1.62889781326166 1.62889781326166 1.98864896480269 + 1.98864896480274 4.33944261409377 4.33944261409378 + 4.33944261409378 4.74183638454641 4.74183638454643 + 4.75464345575056 7.20233508480657 7.20233508480661 + 7.20233508480662 7.20233508480663 10.1791736820502 + 10.1791736820502 10.1791736820502 11.3883181672802 + 11.3883181672803 14.8802102427784 17.2976278487703 + 17.2976278487703 17.2976278487703 17.2976278487704 + 23.9006896127579 23.9006896127580 23.9006896127581 + 28.0358432215425 28.0358432215425 74.7779919738909 + 7.248838375885716E-002 0.307076999356709 0.615365400325047 + 0.615365400325055 0.937970665722649 1.79686798047376 + 1.79686798047378 2.48046156413267 3.44461325088389 + 3.44461325088390 3.44461325088392 4.21439250384798 + 4.21439250384799 6.21442718968428 8.35819829886197 + 8.35819829886197 8.35819829886201 9.33599030149151 + 9.33599030149159 18.0831991513043 20.2081839011130 + 20.2081839011130 20.2081839011131 20.8840650828480 + 20.8840650828481 7.248838375886077E-002 0.307076999356691 + 0.615365400325048 0.615365400325050 0.937970665722589 + 1.79686798047378 1.79686798047380 2.48046156413267 + 3.44461325088389 3.44461325088390 3.44461325088391 + 4.21439250384795 4.21439250384798 6.21442718968432 + 8.35819829886195 8.35819829886197 8.35819829886200 + 9.33599030149155 9.33599030149160 18.0831991513049 + 20.2081839011130 20.2081839011131 20.2081839011131 + 20.8840650828480 20.8840650828481 0.263998979813611 + 0.801918801010739 1.62889781326165 1.62889781326167 + 1.98864896480271 4.33944261409380 4.33944261409381 + 4.74183638454645 7.20233508480661 7.20233508480663 + 7.20233508480668 10.1791736820502 10.1791736820502 + 11.3883181672803 17.2976278487703 17.2976278487704 + 17.2976278487704 23.9006896127581 23.9006896127582 + 28.0358432215424 7.248838375885584E-002 0.307076999356700 + 0.615365400325050 0.615365400325056 0.937970665722635 + 1.79686798047379 1.79686798047379 2.48046156413265 + 3.44461325088389 3.44461325088390 3.44461325088392 + 4.21439250384797 4.21439250384799 6.21442718968436 + 8.35819829886194 8.35819829886197 8.35819829886203 + 9.33599030149153 9.33599030149162 18.0831991513049 + 20.2081839011131 20.2081839011131 20.2081839011131 + 20.8840650828481 20.8840650828481 0.263998979813614 + 0.801918801010722 1.62889781326165 1.62889781326165 + 1.98864896480270 4.33944261409379 4.33944261409381 + 4.74183638454644 7.20233508480663 7.20233508480666 + 7.20233508480668 10.1791736820502 10.1791736820503 + 11.3883181672802 17.2976278487703 17.2976278487703 + 17.2976278487704 23.9006896127579 23.9006896127580 + 28.0358432215424 0.263998979813600 0.801918801010723 + 1.62889781326164 1.62889781326166 1.98864896480269 + 4.33944261409377 4.33944261409378 4.74183638454644 + 7.20233508480662 7.20233508480665 7.20233508480666 + 10.1791736820502 10.1791736820502 11.3883181672803 + 17.2976278487703 17.2976278487703 17.2976278487704 + 23.9006896127580 23.9006896127581 28.0358432215425 + 0.615365400325064 1.79686798047379 3.44461325088393 + 3.44461325088393 4.21439250384795 8.35819829886199 + 8.35819829886205 9.33599030149150 20.2081839011130 + 20.2081839011131 20.8840650828481 + -0.739322855273308 9.029554957571739E-002 0.271884928440016 + 0.271884928440045 0.483420193903965 0.862818580519561 + 0.862818580519567 1.63916775693106 1.63916775693107 + 1.63916775693107 1.63935462221459 2.10930130100397 + 2.10930130100398 4.37545353804567 4.37545353804567 + 4.37545353804568 4.84297864134773 4.86650113028824 + 4.86650113028826 7.22087333038415 7.22087333038419 + 7.22087333038420 7.22087333038422 10.2352314287400 + 10.2352314287400 10.2352314287400 11.4825577174475 + 11.4825577174477 14.9448890175155 17.3299082910078 + 17.3299082910078 17.3299082910079 17.3299082910079 + 23.9547542919973 23.9547542919974 23.9547542919975 + 28.0912213614445 28.0912213614445 74.7996863211510 + 5.672616806027255E-002 0.144050424038878 0.391008557831608 + 0.620817931769684 0.620817931769696 1.04422227120537 + 1.83132216192941 1.83132216192943 2.59100973216119 + 3.45830647019850 3.45830647019851 3.45830647019853 + 4.28249463780962 4.28249463780965 6.31131400726975 + 8.39084600463260 8.39084600463261 8.39084600463265 + 9.41384662190717 9.41384662190725 18.1444440021522 + 20.2533913017644 20.2533913017644 20.2533913017644 + 20.9485485803340 20.9485485803340 5.672616806026244E-002 + 0.144050424038864 0.391008557831591 0.620817931769684 + 0.620817931769687 1.04422227120538 1.83132216192942 + 1.83132216192942 2.59100973216109 3.45830647019851 + 3.45830647019851 3.45830647019853 4.28249463780962 + 4.28249463780964 6.31131400726972 8.39084600463259 + 8.39084600463260 8.39084600463264 9.41384662190719 + 9.41384662190727 18.1444440021527 20.2533913017644 + 20.2533913017644 20.2533913017645 20.9485485803339 + 20.9485485803340 0.271884928440015 0.862818580519560 + 1.63916775693107 1.63916775693107 2.10930130100397 + 4.37545353804569 4.37545353804571 4.86650113028829 + 7.22087333038418 7.22087333038422 7.22087333038426 + 10.2352314287400 10.2352314287400 11.4825577174477 + 17.3299082910078 17.3299082910079 17.3299082910079 + 23.9547542919975 23.9547542919976 28.0912213614445 + 5.672616806026971E-002 0.144050424038871 0.391008557831609 + 0.620817931769675 0.620817931769684 1.04422227120539 + 1.83132216192941 1.83132216192944 2.59100973216102 + 3.45830647019850 3.45830647019851 3.45830647019852 + 4.28249463780961 4.28249463780963 6.31131400726968 + 8.39084600463258 8.39084600463260 8.39084600463267 + 9.41384662190717 9.41384662190725 18.1444440021527 + 20.2533913017644 20.2533913017644 20.2533913017645 + 20.9485485803340 20.9485485803340 0.271884928440035 + 0.862818580519564 1.63916775693107 1.63916775693107 + 2.10930130100397 4.37545353804567 4.37545353804570 + 4.86650113028827 7.22087333038421 7.22087333038424 + 7.22087333038426 10.2352314287400 10.2352314287401 + 11.4825577174476 17.3299082910078 17.3299082910079 + 17.3299082910079 23.9547542919973 23.9547542919975 + 28.0912213614444 0.271884928440036 0.862818580519558 + 1.63916775693106 1.63916775693107 2.10930130100396 + 4.37545353804567 4.37545353804569 4.86650113028825 + 7.22087333038420 7.22087333038423 7.22087333038425 + 10.2352314287400 10.2352314287400 11.4825577174477 + 17.3299082910078 17.3299082910079 17.3299082910079 + 23.9547542919974 23.9547542919975 28.0912213614445 + 0.620817931769692 1.83132216192941 3.45830647019854 + 3.45830647019854 4.28249463780960 8.39084600463262 + 8.39084600463269 9.41384662190715 20.2533913017644 + 20.2533913017645 20.9485485803340 + @CHECKOUT-I, Total execution time (CPU/WALL): 48.21/ 209.65 seconds. +--executable xvtran finished with status 0 in 209.73 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185494 + PPPH 1579844 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37548123 + PPPH1H 1632086 + PPPH2H 405614 + PPHH 17969 + PHPH1P 2412 + PHPH2P 23070 + PHHH1P 113 + PHHH2P 290 + HHHH 4 + + TOTAL 39629681 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -54.400923662897 a.u. + E2(AA) = -0.032066826086 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.077791497803 a.u. + E2(SINGLE) = -0.002136290074 a.u. + E2(TOT) = -0.109858323889 a.u. + Total MP2 energy = -54.512918276861 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01386 [ 4 3 117 72]-0.01386 [ 4 2 117 47]-0.01386 +[ 4 2 139 9] 0.01255 [ 3 2 94 10] 0.01170 [ 4 3 114 72]-0.01159 +[ 4 2 114 47]-0.01159 [ 3 2 72 44]-0.01159 [ 3 2 69 47]-0.01159 +[ 4 3 117 69]-0.01159 [ 4 2 117 44]-0.01159 [ 3 2 97 16]-0.01158 +[ 4 3 114 69]-0.01122 [ 4 2 114 44]-0.01122 [ 3 2 69 44]-0.01122 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0861238439. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 1 10 67] 0.01855 [ 4 1 9 113] 0.01728 [ 4 1 15 113]-0.01705 +[ 2 1 139 113] 0.01620 [ 3 1 159 113] 0.01620 [ 4 1 139 41] 0.01620 +[ 2 1 94 67] 0.01620 [ 3 1 94 41] 0.01620 [ 4 1 159 67] 0.01620 +[ 2 1 16 41]-0.01559 [ 2 1 9 41]-0.01484 [ 3 1 162 113]-0.01483 +[ 2 1 142 113]-0.01483 [ 4 1 162 67]-0.01483 [ 4 1 142 41]-0.01483 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1376893078. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 15.89/ 48.41 seconds. +--executable xintprc finished with status 0 in 48.60 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.112043438223 a.u. + The total correlation energy is -0.121644015968 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.41773468E-02. + Largest element of DIIS residual : 0.41773468E-02. + The total correlation energy is -0.123990683042 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13099970E-02. + Largest element of DIIS residual : -0.13693810E-02. + The total correlation energy is -0.124785204750 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.51386825E-03. + Largest element of DIIS residual : 0.66175097E-03. + The total correlation energy is -0.124883995186 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.27104502E-03. + Largest element of DIIS residual : 0.14060340E-03. + The total correlation energy is -0.124898213337 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.90500285E-04. + Largest element of DIIS residual : 0.38960359E-04. + The total correlation energy is -0.124896720336 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.20335995E-04. + Largest element of DIIS residual : -0.15665279E-04. + The total correlation energy is -0.124897317013 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.52773237E-05. + Largest element of DIIS residual : 0.25350506E-05. + The total correlation energy is -0.124897502291 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.11299166E-05. + Largest element of DIIS residual : 0.61293198E-06. + The total correlation energy is -0.124897448183 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.30105389E-06. + Largest element of DIIS residual : 0.12517374E-06. + The total correlation energy is -0.124897418831 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.63557117E-07. + Largest element of DIIS residual : 0.60252615E-07. + The total correlation energy is -0.124897413987 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.29139203E-07. + Largest element of DIIS residual : 0.22719033E-07. + The total correlation energy is -0.124897412406 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10497012E-07. + Largest element of DIIS residual : -0.53850169E-08. + The total correlation energy is -0.124897412148 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.38367353E-08. + Largest element of DIIS residual : -0.22425542E-08. + The total correlation energy is -0.124897412115 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.13434964E-08. + Largest element of DIIS residual : -0.86828887E-09. + The total correlation energy is -0.124897412061 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.41114159E-09. + Largest element of DIIS residual : -0.15042098E-09. + The total correlation energy is -0.124897412053 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.11143069E-09. + Largest element of DIIS residual : -0.96175390E-10. + The total correlation energy is -0.124897412052 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.20988457E-10. + Largest element of DIIS residual : 0.12668665E-10. + Amplitude equations converged in 17iterations. + The total correlation energy is -0.124897412052 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ] 0.02142 [ 1 11 ]-0.01369 [ 1 5 ]-0.01361 +[ 3 68 ]-0.00287 [ 4 113 ]-0.00287 [ 2 43 ]-0.00287 +[ 4 120 ] 0.00279 [ 2 50 ] 0.00279 [ 3 75 ] 0.00279 +[ 2 44 ]-0.00244 [ 4 114 ]-0.00244 [ 3 69 ]-0.00244 +[ 1 22 ] 0.00242 [ 3 72 ] 0.00219 [ 2 47 ] 0.00219 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0303243232. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01622 [ 4 2 117 47]-0.01622 [ 4 3 117 72]-0.01622 +[ 4 3 114 72]-0.01376 [ 3 2 72 44]-0.01376 [ 4 2 114 47]-0.01376 +[ 4 2 117 44]-0.01376 [ 3 2 69 47]-0.01376 [ 4 3 117 69]-0.01376 +[ 4 2 114 44]-0.01302 [ 4 3 114 69]-0.01302 [ 3 2 69 44]-0.01302 +[ 4 2 139 9] 0.01259 [ 3 2 97 16]-0.01181 [ 3 2 94 10] 0.01173 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0948205128. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ]-0.02655 [ 1 2 ] 0.02197 [ 1 11 ] 0.00982 +[ 1 29 ]-0.00066 [ 1 17 ] 0.00058 [ 1 39 ] 0.00003 +[ 1 8 ] 0.00000 [ 1 9 ] 0.00000 [ 1 10 ] 0.00000 +[ 1 27 ] 0.00000 [ 1 19 ] 0.00000 [ 1 38 ] 0.00000 +[ 1 28 ] 0.00000 [ 1 35 ] 0.00000 [ 1 24 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0358471093. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 1 10 67] 0.02424 [ 4 1 9 113] 0.02258 [ 2 1 139 113] 0.02117 +[ 3 1 159 113] 0.02117 [ 4 1 139 41] 0.02117 [ 2 1 94 67] 0.02117 +[ 3 1 94 41] 0.02117 [ 4 1 159 67] 0.02117 [ 4 1 15 113]-0.02082 +[ 2 1 9 41]-0.01940 [ 2 1 16 41]-0.01904 [ 3 1 162 113]-0.01811 +[ 2 1 142 113]-0.01811 [ 4 1 162 67]-0.01811 [ 3 1 97 41]-0.01811 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1687293752. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.112043438223 -54.512967101120 DIIS + 1 -0.121644015968 -54.522567678865 DIIS + 2 -0.123990683042 -54.524914345940 DIIS + 3 -0.124785204750 -54.525708867648 DIIS + 4 -0.124883995186 -54.525807658084 DIIS + 5 -0.124898213337 -54.525821876234 DIIS + 6 -0.124896720336 -54.525820383233 DIIS + 7 -0.124897317013 -54.525820979910 DIIS + 8 -0.124897502291 -54.525821165189 DIIS + 9 -0.124897448183 -54.525821111081 DIIS + 10 -0.124897418831 -54.525821081728 DIIS + 11 -0.124897413987 -54.525821076885 DIIS + 12 -0.124897412406 -54.525821075304 DIIS + 13 -0.124897412148 -54.525821075045 DIIS + 14 -0.124897412115 -54.525821075013 DIIS + 15 -0.124897412061 -54.525821074959 DIIS + 16 -0.124897412053 -54.525821074951 DIIS + 17 -0.124897412052 -54.525821074949 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000022569076434 + @TRPS2-I, E4ST B 0.000014687468697 + E(CCSD) = -54.525821074949 + E(CCSD(T)) = -54.528932430365 + @CHECKOUT-I, Total execution time (CPU/WALL): 51.65/ 13.16 seconds. +--executable xvcc finished with status 0 in 13.26 seconds (walltime). + The final electronic energy is -54.528932430365181 a.u. + This computation required 343.72 seconds (walltime). diff --git a/N/summary.txt b/N/summary.txt index 88fbc0e..73f1d8a 100644 --- a/N/summary.txt +++ b/N/summary.txt @@ -118,6 +118,11 @@ CCSD -54.525821058985 CCSD(T) -54.528932414345 CCSDT -54.529230235617 +aV6Z-FELLER +CCSD -54.525821074949 +CCSD(T) -54.528932430365 +CCSDT -54.529230251633 + aCVDZ-EMSL CCSD -54.524563965688 CCSD(T) -54.525994669015 diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..42a4325 --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1685 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra290 + Tue 19 Mar 2024 12:27:29 AM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 41.70 seconds. +--executable xjoda finished with status 0 in 41.77 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 6 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 19 11 + 129200.000000000 2.500000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19350.0000000000 1.970000000000000E-004 -4.300000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4404.00000000000 1.032000000000000E-003 -2.270000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1248.00000000000 4.325000000000000E-003 -9.580000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 408.000000000000 1.538000000000000E-002 -3.416000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 148.200000000000 4.686700000000000E-002 -1.066700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 58.5000000000000 0.120116000000000 -2.827900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 24.5900000000000 0.245695000000000 -6.401999999999999E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 10.8100000000000 0.361379000000000 -0.113932000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.88200000000000 0.287283000000000 -0.146995000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.19500000000000 7.017100000000000E-002 -7.251000000000000E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.871500000000000 1.831000000000000E-003 0.366183000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.350400000000000 8.350000000000000E-004 0.547908000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.139700000000000 -6.000000000000000E-006 0.216645000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 12.2750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 27.8270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 63.0850000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 143.013000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.180000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 13 10 + 147.000000000000 8.920000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.7600000000000 7.082000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 11.0000000000000 3.281600000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.99500000000000 0.108209000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.58700000000000 0.248094000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.653300000000000 0.374513000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.268600000000000 0.348414000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.106700000000000 0.128340000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 10.7600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 27.1800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 68.6560000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 173.425000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 4.64700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.81300000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.707000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.276000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.0530000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 39.0810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 108.685000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 9.710000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 2.94200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.20400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.493000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.3570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.6900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.192000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.51100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.942000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 41.1200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.436000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.76800000000000 1.00000000000000 0.000000000000000E+000 + 0.788000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.08/ 0.08 SECONDS. + @TWOEL-I, 354701 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3162072 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1814712 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7384599 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12716084. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 32.26/ 32.27 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 32.36/ 32.80 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 32.83 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.002 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.034885413509024 0.1074926886D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774579727031671 0.9369734629D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.814929214414960 0.2931916041D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815726302209647 0.5293959013D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815750799065597 0.1339605970D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815751290428388 0.1760080488D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815751299882585 0.1796608346D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815751299987667 0.1788564260D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815751299988278 0.1960313575D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815751299988392 0.1655499686D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815751299988420 0.5978576523D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815751299988449 0.1300010766D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.815751299988527 0.3486100297D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1400015915 -466.4031547838 Ag Ag (1) + 2 2 -2.1529791603 -58.5855413843 Ag Ag (1) + 3 40 -1.7557704065 -47.7769416934 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 68 -1.0385333163 -28.2599282435 u B3u (3) + 5 112 -1.0385333163 -28.2599282435 u B1u (5) + 6 3 -0.3986105515 -10.8467445439 Ag Ag (1) + 7 41 -0.3166921906 -8.6176326185 Au B2u (2) + 8 69 -0.3065937027 -8.3428387917 u B3u (3) + 9 113 -0.3065937027 -8.3428387917 u B1u (5) + 10 4 -0.2092762273 -5.6946956581 g Ag (1) + 11 156 -0.2092762273 -5.6946956581 g B2g (7) + 12 96 -0.2070065474 -5.6329345280 g B1g (4) + 13 140 -0.2070065474 -5.6329345280 g B3g (6) + 14 5 -0.2061244467 -5.6089313482 Ag Ag (1) + 15 42 -0.1143561943 -3.1117902464 Au B2u (2) + 16 114 -0.1037943302 -2.8243873136 u B1u (5) + 17 70 -0.1037943302 -2.8243873136 u B3u (3) + 18 6 -0.0508814464 -1.3845545451 Ag Ag (1) + 19 71 0.1963573301 5.3431545929 u B3u (3) + 20 115 0.1963573301 5.3431545929 u B1u (5) + 21 172 0.2017792388 5.4906922292 u Au (8) + 22 43 0.2017792388 5.4906922292 u B2u (2) + 23 116 0.2050790897 5.5804857377 u B1u (5) + 24 72 0.2050790897 5.5804857377 u B3u (3) + 25 44 0.2061868911 5.6106305468 Au B2u (2) + 26 7 0.2187802864 5.9533142527 Ag Ag (1) + 27 97 0.2199366836 5.9847814220 g B1g (4) + 28 141 0.2199366836 5.9847814220 g B3g (6) + 29 8 0.2242311794 6.1016405929 g Ag (1) + 30 157 0.2242311794 6.1016405929 g B2g (7) + 31 45 0.5098435955 13.8735495521 Au B2u (2) + 32 73 0.5406494392 14.7118191757 u B3u (3) + 33 117 0.5406494392 14.7118191757 u B1u (5) + 34 9 1.2342181155 33.5847823414 Ag Ag (1) + 35 10 1.3948544541 37.9559193376 g Ag (1) + 36 158 1.3948544541 37.9559193376 g B2g (7) + 37 98 1.4038279485 38.2001005351 g B1g (4) + 38 142 1.4038279485 38.2001005351 g B3g (6) + 39 11 1.4102528953 38.3749322253 g Ag (1) + 40 159 1.4102528953 38.3749322253 g B2g (7) + 41 99 1.4140981943 38.4795681301 g B1g (4) + 42 143 1.4140981943 38.4795681301 g B3g (6) + 43 12 1.4153766945 38.5143578899 Ag Ag (1) + 44 118 1.4506179847 39.4733221478 u B1u (5) + 45 74 1.4506179847 39.4733221478 u B3u (3) + 46 46 1.4618545898 39.7790857187 u B2u (2) + 47 173 1.4618545898 39.7790857187 u Au (8) + 48 75 1.4686543348 39.9641161862 u B3u (3) + 49 119 1.4686543348 39.9641161862 u B1u (5) + 50 47 1.4709290828 40.0260152268 Au B2u (2) + 51 13 1.5200089554 41.3615464575 Ag Ag (1) + 52 100 1.5233758394 41.4531640292 g B1g (4) + 53 144 1.5233758394 41.4531640292 g B3g (6) + 54 160 1.5357332263 41.7894256222 g B2g (7) + 55 14 1.5357332263 41.7894256222 g Ag (1) + 56 48 2.6661806058 72.5504626780 Au B2u (2) + 57 76 2.6890068393 73.1715960693 u B3u (3) + 58 120 2.6890068393 73.1715960693 u B1u (5) + 59 77 3.8135620981 103.7723003715 u B3u (3) + 60 121 3.8135620981 103.7723003715 u B1u (5) + 61 174 3.8264501378 104.1230017593 Au (8) + 62 49 3.8264501378 104.1230017594 B2u (2) + 63 122 3.8365145572 104.3968685355 u B1u (5) + 64 78 3.8365145572 104.3968685355 u B3u (3) + 65 50 3.8437252610 104.5930817604 u B2u (2) + 66 175 3.8437252610 104.5930817604 u Au (8) + 67 79 3.8480604726 104.7110488668 u B3u (3) + 68 123 3.8480604726 104.7110488668 u B1u (5) + 69 51 3.8495070137 104.7504112500 Au B2u (2) + 70 161 4.6171097482 125.6379435579 g B2g (7) + 71 15 4.6171097482 125.6379435579 g Ag (1) + 72 101 4.6359429745 126.1504217000 g B1g (4) + 73 145 4.6359429745 126.1504217000 g B3g (6) + 74 162 4.6493998332 126.5166014403 g B2g (7) + 75 16 4.6493998332 126.5166014403 g Ag (1) + 76 102 4.6574687021 126.7361665254 g B1g (4) + 77 146 4.6574687021 126.7361665254 g B3g (6) + 78 17 4.6601567440 126.8093118649 Ag Ag (1) + 79 80 4.6787779148 127.3160196825 u B3u (3) + 80 124 4.6787779148 127.3160196825 u B1u (5) + 81 52 4.6976076864 127.8284038164 u B2u (2) + 82 176 4.6976076864 127.8284038164 u Au (8) + 83 125 4.7089451641 128.1369122705 u B1u (5) + 84 81 4.7089451641 128.1369122705 u B3u (3) + 85 53 4.7127313248 128.2399389395 Au B2u (2) + 86 18 5.2622054443 143.1918898745 g Ag (1) + 87 163 5.2622054443 143.1918898745 g B2g (7) + 88 103 5.2651012275 143.2706881421 g B1g (4) + 89 147 5.2651012275 143.2706881421 g B3g (6) + 90 19 5.2661291093 143.2986582280 Ag Ag (1) + 91 20 6.0055992671 163.4206642050 Ag Ag (1) + 92 126 9.0087401091 245.1402810584 u B1u (5) + 93 82 9.0087401091 245.1402810584 u B3u (3) + 94 54 9.0247638084 245.5763080841 Au B2u (2) + 95 127 11.1748714234 304.0837107486 u B1u (5) + 96 83 11.1748714234 304.0837107486 u B3u (3) + 97 177 11.2000504850 304.7688678471 Au (8) + 98 55 11.2000504850 304.7688678471 B2u (2) + 99 128 11.2196911557 305.3033176679 u B1u (5) + 100 84 11.2196911557 305.3033176679 u B3u (3) + 101 56 11.2337509232 305.6859033920 u B2u (2) + 102 178 11.2337509232 305.6859033920 u Au (8) + 103 85 11.2421991282 305.9157907379 u B3u (3) + 104 129 11.2421991282 305.9157907379 u B1u (5) + 105 57 11.2450172597 305.9924759937 Au B2u (2) + 106 86 13.1352648296 357.4287273383 u B3u (3) + 107 130 13.1352648296 357.4287273383 u B1u (5) + 108 58 13.1652209951 358.2438760428 u B2u (2) + 109 179 13.1652209951 358.2438760428 u Au (8) + 110 87 13.1832428103 358.7342745662 u B3u (3) + 111 131 13.1832428103 358.7342745662 u B1u (5) + 112 59 13.1892585135 358.8979701738 Au B2u (2) + 113 21 13.3196429739 362.4459117136 g Ag (1) + 114 164 13.3196429739 362.4459117136 g B2g (7) + 115 104 13.3502904770 363.2798726718 g B1g (4) + 116 148 13.3502904770 363.2798726718 g B3g (6) + 117 165 13.3722263157 363.8767771886 g B2g (7) + 118 22 13.3722263157 363.8767771886 g Ag (1) + 119 149 13.3854048984 364.2353846545 g B3g (6) + 120 105 13.3854048984 364.2353846545 g B1g (4) + 121 23 13.3898005283 364.3549958240 Ag Ag (1) + 122 24 15.7524972259 428.6472415225 g Ag (1) + 123 166 15.7524972259 428.6472415225 g B2g (7) + 124 106 15.7802603634 429.4027149005 g B1g (4) + 125 150 15.7802603634 429.4027149005 g B3g (6) + 126 25 15.7895792225 429.6562939485 Ag Ag (1) + 127 26 20.8181760909 566.4913712972 Ag Ag (1) + 128 132 27.7314313613 754.6106110039 u B1u (5) + 129 88 27.7314313613 754.6106110039 u B3u (3) + 130 60 27.7726176048 755.7313456645 Au B2u (2) + 131 167 48.6481574957 1323.7836653193 g B2g (7) + 132 27 48.6481574957 1323.7836653193 g Ag (1) + 133 107 48.6828279749 1324.7270970203 g B1g (4) + 134 151 48.6828279749 1324.7270970203 g B3g (6) + 135 28 48.6943707169 1325.0411909999 Ag Ag (1) + 136 133 56.9738028925 1550.3359942641 u B1u (5) + 137 89 56.9738028925 1550.3359942641 u B3u (3) + 138 180 57.0039484659 1551.1562970207 u Au (8) + 139 61 57.0039484659 1551.1562970207 u B2u (2) + 140 134 57.0220388449 1551.6485612580 u B1u (5) + 141 90 57.0220388449 1551.6485612580 u B3u (3) + 142 62 57.0280694725 1551.8126629777 Au B2u (2) + 143 29 62.1170080126 1690.2897206911 Ag Ag (1) + 144 91 80.9748263128 2203.4370445460 u B3u (3) + 145 135 80.9748263128 2203.4370445461 u B1u (5) + 146 63 81.0147676300 2204.5239030411 Au B2u (2) + 147 30 148.8356182233 4050.0230710494 g Ag (1) + 148 168 148.8356182233 4050.0230710494 g B2g (7) + 149 152 148.8609416670 4050.7121569849 g B3g (6) + 150 108 148.8609416670 4050.7121569849 g B1g (4) + 151 31 148.8693662724 4050.9414021542 Ag Ag (1) + 152 32 168.6760832645 4589.9095721196 Ag Ag (1) + 153 33 207.4739539094 5645.6533053436 g Ag (1) + 154 169 207.4739539094 5645.6533053436 g B2g (7) + 155 109 207.4924877716 5646.1576373734 g B1g (4) + 156 153 207.4924877716 5646.1576373734 g B3g (6) + 157 34 207.5057279065 5646.5179197605 g Ag (1) + 158 170 207.5057279065 5646.5179197605 g B2g (7) + 159 154 207.5136726524 5646.7341072860 g B3g (6) + 160 110 207.5136726524 5646.7341072860 g B1g (4) + 161 35 207.5163210118 5646.8061728104 Ag Ag (1) + 162 92 227.9806531365 6203.6689602797 u B3u (3) + 163 136 227.9806531365 6203.6689602797 u B1u (5) + 164 64 228.0068898703 6204.3828981010 Au B2u (2) + 165 93 234.6837326904 6386.0690279827 u B3u (3) + 166 137 234.6837326904 6386.0690279827 u B1u (5) + 167 181 234.7008065395 6386.5336310344 u Au (8) + 168 65 234.7008065395 6386.5336310344 u B2u (2) + 169 94 234.7110601162 6386.8126450429 u B3u (3) + 170 138 234.7110601162 6386.8126450430 u B1u (5) + 171 66 234.7144795636 6386.9056929376 Au B2u (2) + 172 36 446.5065012283 12150.0595955154 Ag Ag (1) + 173 171 455.1769362184 12385.9941262772 g B2g (7) + 174 37 455.1769362184 12385.9941262772 g Ag (1) + 175 111 455.1896633436 12386.3404489589 g B1g (4) + 176 155 455.1896633436 12386.3404489589 g B3g (6) + 177 38 455.1939197295 12386.4562711088 Ag Ag (1) + 178 95 642.2391283397 17476.2151557331 u B3u (3) + 179 139 642.2391283397 17476.2151557331 u B1u (5) + 180 67 642.2519324772 17476.5635740292 Au B2u (2) + 181 39 1566.8856922300 42637.1273152451 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0956920367 -465.1974304997 Ag Ag (1) + 2 2 -1.9910959826 -54.1804761681 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 68 -0.9972510238 -27.1365799558 u B3u (3) + 4 112 -0.9972510238 -27.1365799558 u B1u (5) + 5 40 -0.9153446955 -24.9077954527 Au B2u (2) + 6 3 -0.3918511211 -10.6628110926 Ag Ag (1) + 7 69 -0.3038719377 -8.2687758020 u B3u (3) + 8 113 -0.3038719377 -8.2687758020 u B1u (5) + 9 41 -0.2925386439 -7.9603811977 Au B2u (2) + 10 4 -0.2082996231 -5.6681209050 g Ag (1) + 11 156 -0.2082996231 -5.6681209050 g B2g (7) + 12 140 -0.1999236565 -5.4401992677 g B3g (6) + 13 96 -0.1999236565 -5.4401992677 g B1g (4) + 14 5 -0.1971851665 -5.3656811670 Ag Ag (1) + 15 114 -0.1008903037 -2.7453647340 u B1u (5) + 16 70 -0.1008903037 -2.7453647340 u B3u (3) + 17 42 -0.0887325806 -2.4145362707 Au B2u (2) + 18 6 -0.0413660853 -1.1256284071 Ag Ag (1) + 19 71 0.1966462987 5.3510178276 u B3u (3) + 20 115 0.1966462987 5.3510178276 u B1u (5) + 21 172 0.2032782666 5.5314828492 u Au (8) + 22 43 0.2032782666 5.5314828492 u B2u (2) + 23 72 0.2073008012 5.6409415799 u B3u (3) + 24 116 0.2073008012 5.6409415799 u B1u (5) + 25 44 0.2086520556 5.6777110834 Au B2u (2) + 26 7 0.2282831674 6.2119007926 g Ag (1) + 27 157 0.2282831674 6.2119007926 g B2g (7) + 28 141 0.2493334791 6.7847088956 g B3g (6) + 29 97 0.2493334791 6.7847088956 g B1g (4) + 30 8 0.2562506839 6.9729356067 Ag Ag (1) + 31 73 0.5498724717 14.9627906488 u B3u (3) + 32 117 0.5498724717 14.9627906488 u B1u (5) + 33 45 0.5863370611 15.9550425717 Au B2u (2) + 34 9 1.2633120485 34.3764685053 Ag Ag (1) + 35 10 1.3953687589 37.9699142839 g Ag (1) + 36 158 1.3953687589 37.9699142839 g B2g (7) + 37 98 1.4060882941 38.2616076657 g B1g (4) + 38 142 1.4060882941 38.2616076657 g B3g (6) + 39 11 1.4138169541 38.4719151943 g Ag (1) + 40 159 1.4138169541 38.4719151943 g B2g (7) + 41 143 1.4184845373 38.5989265925 g B3g (6) + 42 99 1.4184845373 38.5989265925 g B1g (4) + 43 12 1.4200457046 38.6414081141 Ag Ag (1) + 44 118 1.4530366717 39.5391379680 u B1u (5) + 45 74 1.4530366717 39.5391379680 u B3u (3) + 46 46 1.4742146879 40.1154210856 u B2u (2) + 47 173 1.4742146879 40.1154210856 u Au (8) + 48 75 1.4870612056 40.4649926062 u B3u (3) + 49 119 1.4870612056 40.4649926062 u B1u (5) + 50 47 1.4913751220 40.5823802369 Au B2u (2) + 51 13 1.5456560984 42.0594406987 g Ag (1) + 52 160 1.5456560984 42.0594406987 g B2g (7) + 53 100 1.5896366167 43.2562114449 g B1g (4) + 54 144 1.5896366167 43.2562114449 g B3g (6) + 55 14 1.6043102966 43.6555025736 Ag Ag (1) + 56 76 2.7043800684 73.5899229019 u B3u (3) + 57 120 2.7043800684 73.5899229019 u B1u (5) + 58 48 2.7711130974 75.4058209393 Au B2u (2) + 59 77 3.8143757987 103.7944422905 u B3u (3) + 60 121 3.8143757987 103.7944422905 u B1u (5) + 61 174 3.8297234166 104.2120722053 Au (8) + 62 49 3.8297234166 104.2120722053 B2u (2) + 63 122 3.8417173157 104.5384427916 u B1u (5) + 64 78 3.8417173157 104.5384427916 u B3u (3) + 65 50 3.8503156874 104.7724163816 u B2u (2) + 66 175 3.8503156874 104.7724163816 u Au (8) + 67 79 3.8554874674 104.9131476701 u B3u (3) + 68 123 3.8554874674 104.9131476701 u B1u (5) + 69 51 3.8572135440 104.9601166011 Au B2u (2) + 70 161 4.6197203454 125.7089815194 g B2g (7) + 71 15 4.6197203454 125.7089815194 g Ag (1) + 72 101 4.6472256173 126.4574380185 g B1g (4) + 73 145 4.6472256173 126.4574380185 g B3g (6) + 74 162 4.6670499082 126.9968843977 g B2g (7) + 75 16 4.6670499082 126.9968843977 g Ag (1) + 76 102 4.6790255542 127.3227582948 g B1g (4) + 77 146 4.6790255542 127.3227582948 g B3g (6) + 78 17 4.6830317507 127.4317724433 Ag Ag (1) + 79 124 4.6850961803 127.4879484275 u B1u (5) + 80 80 4.6850961803 127.4879484275 u B3u (3) + 81 52 4.7284905270 128.6687686336 u B2u (2) + 82 176 4.7284905270 128.6687686336 u Au (8) + 83 125 4.7548233524 129.3853212407 u B1u (5) + 84 81 4.7548233524 129.3853212407 u B3u (3) + 85 53 4.7636590736 129.6257534374 Au B2u (2) + 86 18 5.2749904516 143.5397876085 g Ag (1) + 87 163 5.2749904516 143.5397876085 g B2g (7) + 88 103 5.3402854766 145.3165555691 g B1g (4) + 89 147 5.3402854766 145.3165555691 g B3g (6) + 90 19 5.3622006960 145.9128990060 Ag Ag (1) + 91 20 6.0427713919 164.4321691448 Ag Ag (1) + 92 82 9.0244663923 245.5682149810 u B3u (3) + 93 126 9.0244663923 245.5682149811 u B1u (5) + 94 54 9.1099851812 247.8952995335 Au B2u (2) + 95 127 11.1775279649 304.1559989175 u B1u (5) + 96 83 11.1775279649 304.1559989175 u B3u (3) + 97 177 11.2107202554 305.0592070586 Au (8) + 98 55 11.2107202554 305.0592070586 B2u (2) + 99 128 11.2366433531 305.7646104090 u B1u (5) + 100 84 11.2366433531 305.7646104090 u B3u (3) + 101 56 11.2552185014 306.2700658917 u B2u (2) + 102 178 11.2552185014 306.2700658917 u Au (8) + 103 85 11.2663874547 306.5739885615 u B3u (3) + 104 129 11.2663874547 306.5739885615 u B1u (5) + 105 57 11.2701144576 306.6754054667 Au B2u (2) + 106 86 13.1430978621 357.6418749885 u B3u (3) + 107 130 13.1430978621 357.6418749885 u B1u (5) + 108 58 13.2019123309 359.2422980495 u B2u (2) + 109 179 13.2019123309 359.2422980495 u Au (8) + 110 87 13.2374497309 360.2093198652 u B3u (3) + 111 131 13.2374497309 360.2093198652 u B1u (5) + 112 59 13.2493405973 360.5328867906 Au B2u (2) + 113 21 13.3246611203 362.5824624184 g Ag (1) + 114 164 13.3246611203 362.5824624184 g B2g (7) + 115 104 13.3718264301 363.8658957483 g B1g (4) + 116 148 13.3718264301 363.8658957483 g B3g (6) + 117 22 13.4057171024 364.7881078265 g Ag (1) + 118 165 13.4057171024 364.7881078265 g B2g (7) + 119 149 13.4261354788 365.3437200932 g B3g (6) + 120 105 13.4261354788 365.3437200932 g B1g (4) + 121 23 13.4329559653 365.5293149684 Ag Ag (1) + 122 166 15.7628874475 428.9299738249 g B2g (7) + 123 24 15.7628874475 428.9299738249 g Ag (1) + 124 106 15.8335403594 430.8525372990 g B1g (4) + 125 150 15.8335403594 430.8525372990 g B3g (6) + 126 25 15.8572553457 431.4978548848 Ag Ag (1) + 127 26 20.8434047378 567.1778776818 Ag Ag (1) + 128 88 27.7418627118 754.8944624804 u B3u (3) + 129 132 27.7418627118 754.8944624805 u B1u (5) + 130 60 27.8204859178 757.0339086848 Au B2u (2) + 131 167 48.6536295491 1323.9325674628 g B2g (7) + 132 27 48.6536295491 1323.9325674628 g Ag (1) + 133 107 48.7081437129 1325.4159732750 g B1g (4) + 134 151 48.7081437129 1325.4159732750 g B3g (6) + 135 28 48.7262892574 1325.9097386425 Ag Ag (1) + 136 133 56.9780049300 1550.4503375176 u B1u (5) + 137 89 56.9780049300 1550.4503375176 u B3u (3) + 138 180 57.0234244105 1551.6862644164 u Au (8) + 139 61 57.0234244105 1551.6862644164 u B2u (2) + 140 134 57.0506917168 1552.4282455411 u B1u (5) + 141 90 57.0506917168 1552.4282455411 u B3u (3) + 142 62 57.0597834953 1552.6756454121 Au B2u (2) + 143 29 62.1289443020 1690.6145236378 Ag Ag (1) + 144 91 80.9797324466 2203.5705472351 u B3u (3) + 145 135 80.9797324467 2203.5705472352 u B1u (5) + 146 63 81.0348037673 2205.0691140564 Au B2u (2) + 147 30 148.8376508433 4050.0783814518 g Ag (1) + 148 168 148.8376508433 4050.0783814518 g B2g (7) + 149 152 148.8694840137 4050.9446060560 g B3g (6) + 150 108 148.8694840137 4050.9446060560 g B1g (4) + 151 31 148.8800711018 4051.2326953706 Ag Ag (1) + 152 32 168.6807780443 4590.0373235749 Ag Ag (1) + 153 169 207.4750366155 5645.6827672723 g B2g (7) + 154 33 207.4750366155 5645.6827672723 g Ag (1) + 155 109 207.4972500398 5646.2872252798 g B1g (4) + 156 153 207.4972500398 5646.2872252799 g B3g (6) + 157 34 207.5131194324 5646.7190534048 g Ag (1) + 158 170 207.5131194324 5646.7190534048 g B2g (7) + 159 154 207.5226421331 5646.9781792657 g B1g (6) + 160 110 207.5226421331 5646.9781792657 g B3g (4) + 161 35 207.5258165443 5647.0645593861 Ag Ag (1) + 162 92 227.9824559544 6203.7180174490 u B3u (3) + 163 136 227.9824559544 6203.7180174490 u B1u (5) + 164 64 228.0137294357 6204.5690121389 Au B2u (2) + 165 93 234.6847608652 6386.0970060402 u B3u (3) + 166 137 234.6847608652 6386.0970060402 u B1u (5) + 167 181 234.7052476773 6386.6544805396 u Au (8) + 168 65 234.7052476773 6386.6544805397 u B2u (2) + 169 94 234.7175533232 6386.9893341883 u B3u (3) + 170 138 234.7175533232 6386.9893341883 u B1u (5) + 171 66 234.7216575406 6387.1010156214 Au B2u (2) + 172 36 446.5080713598 12150.1023209663 Ag Ag (1) + 173 171 455.1775028350 12386.0095446988 g B2g (7) + 174 37 455.1775028350 12386.0095446988 g Ag (1) + 175 111 455.1919065125 12386.4014886880 g B1g (4) + 176 155 455.1919065125 12386.4014886880 g B3g (6) + 177 38 455.1967253995 12386.5326172715 Ag Ag (1) + 178 95 642.2396672109 17476.2298191639 u B3u (3) + 179 139 642.2396672109 17476.2298191639 u B1u (5) + 180 67 642.2538803862 17476.6165793277 Au B2u (2) + 181 39 1566.8862402698 42637.1422281649 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.84/ 2.33 seconds. +--executable xvscf finished with status 0 in 2.36 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 354701 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1814712 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3162072 AO integrals were read. + 4535271 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7384599 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564671 MO integrals (Spin case BBBB) were written to HF2BB. + 19129344 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1400016 1 92 227.9806531 3 + 2 -2.1529792 1 93 234.6837327 3 + 3 -1.7557704 2 94 234.7110601 3 + 4 -0.3986106 1 95 642.2391283 3 + 5 -0.2092762 1 96 -0.2070065 4 + 6 -0.2061244 1 97 0.2199367 4 + 7 -0.0508814 1 98 1.4038279 4 + 8 0.2187803 1 99 1.4140982 4 + 9 0.2242312 1 100 1.5233758 4 + 10 1.2342181 1 101 4.6359430 4 + 11 1.3948545 1 102 4.6574687 4 + 12 1.4102529 1 103 5.2651012 4 + 13 1.4153767 1 104 13.3502905 4 + 14 1.5200090 1 105 13.3854049 4 + 15 1.5357332 1 106 15.7802604 4 + 16 4.6171097 1 107 48.6828280 4 + 17 4.6493998 1 108 148.8609417 4 + 18 4.6601567 1 109 207.4924878 4 + 19 5.2622054 1 110 207.5136727 4 + 20 5.2661291 1 111 455.1896633 4 + 21 6.0055993 1 112 -1.0385333 5 + 22 13.3196430 1 113 -0.3065937 5 + 23 13.3722263 1 114 -0.1037943 5 + 24 13.3898005 1 115 0.1963573 5 + 25 15.7524972 1 116 0.2050791 5 + 26 15.7895792 1 117 0.5406494 5 + 27 20.8181761 1 118 1.4506180 5 + 28 48.6481575 1 119 1.4686543 5 + 29 48.6943707 1 120 2.6890068 5 + 30 62.1170080 1 121 3.8135621 5 + 31 148.8356182 1 122 3.8365146 5 + 32 148.8693663 1 123 3.8480605 5 + 33 168.6760833 1 124 4.6787779 5 + 34 207.4739539 1 125 4.7089452 5 + 35 207.5057279 1 126 9.0087401 5 + 36 207.5163210 1 127 11.1748714 5 + 37 446.5065012 1 128 11.2196912 5 + 38 455.1769362 1 129 11.2421991 5 + 39 455.1939197 1 130 13.1352648 5 + 40 1566.8856922 1 131 13.1832428 5 + 41 -0.3166922 2 132 27.7314314 5 + 42 -0.1143562 2 133 56.9738029 5 + 43 0.2017792 2 134 57.0220388 5 + 44 0.2061869 2 135 80.9748263 5 + 45 0.5098436 2 136 227.9806531 5 + 46 1.4618546 2 137 234.6837327 5 + 47 1.4709291 2 138 234.7110601 5 + 48 2.6661806 2 139 642.2391283 5 + 49 3.8264501 2 140 -0.2070065 6 + 50 3.8437253 2 141 0.2199367 6 + 51 3.8495070 2 142 1.4038279 6 + 52 4.6976077 2 143 1.4140982 6 + 53 4.7127313 2 144 1.5233758 6 + 54 9.0247638 2 145 4.6359430 6 + 55 11.2000505 2 146 4.6574687 6 + 56 11.2337509 2 147 5.2651012 6 + 57 11.2450173 2 148 13.3502905 6 + 58 13.1652210 2 149 13.3854049 6 + 59 13.1892585 2 150 15.7802604 6 + 60 27.7726176 2 151 48.6828280 6 + 61 57.0039485 2 152 148.8609417 6 + 62 57.0280695 2 153 207.4924878 6 + 63 81.0147676 2 154 207.5136727 6 + 64 228.0068899 2 155 455.1896633 6 + 65 234.7008065 2 156 -0.2092762 7 + 66 234.7144796 2 157 0.2242312 7 + 67 642.2519325 2 158 1.3948545 7 + 68 -1.0385333 3 159 1.4102529 7 + 69 -0.3065937 3 160 1.5357332 7 + 70 -0.1037943 3 161 4.6171097 7 + 71 0.1963573 3 162 4.6493998 7 + 72 0.2050791 3 163 5.2622054 7 + 73 0.5406494 3 164 13.3196430 7 + 74 1.4506180 3 165 13.3722263 7 + 75 1.4686543 3 166 15.7524972 7 + 76 2.6890068 3 167 48.6481575 7 + 77 3.8135621 3 168 148.8356182 7 + 78 3.8365146 3 169 207.4739539 7 + 79 3.8480605 3 170 207.5057279 7 + 80 4.6787779 3 171 455.1769362 7 + 81 4.7089452 3 172 0.2017792 8 + 82 9.0087401 3 173 1.4618546 8 + 83 11.1748714 3 174 3.8264501 8 + 84 11.2196912 3 175 3.8437253 8 + 85 11.2421991 3 176 4.6976077 8 + 86 13.1352648 3 177 11.2000505 8 + 87 13.1832428 3 178 11.2337509 8 + 88 27.7314314 3 179 13.1652210 8 + 89 56.9738029 3 180 57.0039485 8 + 90 57.0220388 3 181 234.7008065 8 + 91 80.9748263 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.0956920 1 92 227.9824560 3 + 2 -1.9910960 1 93 234.6847609 3 + 3 -0.3918511 1 94 234.7175533 3 + 4 -0.2082996 1 95 642.2396672 3 + 5 -0.1971852 1 96 -0.1999237 4 + 6 -0.0413661 1 97 0.2493335 4 + 7 0.2282832 1 98 1.4060883 4 + 8 0.2562507 1 99 1.4184845 4 + 9 1.2633120 1 100 1.5896366 4 + 10 1.3953688 1 101 4.6472256 4 + 11 1.4138170 1 102 4.6790256 4 + 12 1.4200457 1 103 5.3402855 4 + 13 1.5456561 1 104 13.3718264 4 + 14 1.6043103 1 105 13.4261355 4 + 15 4.6197203 1 106 15.8335404 4 + 16 4.6670499 1 107 48.7081437 4 + 17 4.6830318 1 108 148.8694840 4 + 18 5.2749905 1 109 207.4972500 4 + 19 5.3622007 1 110 207.5226421 4 + 20 6.0427714 1 111 455.1919065 4 + 21 13.3246611 1 112 -0.9972510 5 + 22 13.4057171 1 113 -0.3038719 5 + 23 13.4329560 1 114 -0.1008903 5 + 24 15.7628874 1 115 0.1966463 5 + 25 15.8572553 1 116 0.2073008 5 + 26 20.8434047 1 117 0.5498725 5 + 27 48.6536295 1 118 1.4530367 5 + 28 48.7262893 1 119 1.4870612 5 + 29 62.1289443 1 120 2.7043801 5 + 30 148.8376508 1 121 3.8143758 5 + 31 148.8800711 1 122 3.8417173 5 + 32 168.6807780 1 123 3.8554875 5 + 33 207.4750366 1 124 4.6850962 5 + 34 207.5131194 1 125 4.7548234 5 + 35 207.5258165 1 126 9.0244664 5 + 36 446.5080714 1 127 11.1775280 5 + 37 455.1775028 1 128 11.2366434 5 + 38 455.1967254 1 129 11.2663875 5 + 39 1566.8862403 1 130 13.1430979 5 + 40 -0.9153447 2 131 13.2374497 5 + 41 -0.2925386 2 132 27.7418627 5 + 42 -0.0887326 2 133 56.9780049 5 + 43 0.2032783 2 134 57.0506917 5 + 44 0.2086521 2 135 80.9797324 5 + 45 0.5863371 2 136 227.9824560 5 + 46 1.4742147 2 137 234.6847609 5 + 47 1.4913751 2 138 234.7175533 5 + 48 2.7711131 2 139 642.2396672 5 + 49 3.8297234 2 140 -0.1999237 6 + 50 3.8503157 2 141 0.2493335 6 + 51 3.8572135 2 142 1.4060883 6 + 52 4.7284905 2 143 1.4184845 6 + 53 4.7636591 2 144 1.5896366 6 + 54 9.1099852 2 145 4.6472256 6 + 55 11.2107203 2 146 4.6790256 6 + 56 11.2552185 2 147 5.3402855 6 + 57 11.2701145 2 148 13.3718264 6 + 58 13.2019123 2 149 13.4261355 6 + 59 13.2493406 2 150 15.8335404 6 + 60 27.8204859 2 151 48.7081437 6 + 61 57.0234244 2 152 148.8694840 6 + 62 57.0597835 2 153 207.4972500 6 + 63 81.0348038 2 154 207.5226421 6 + 64 228.0137294 2 155 455.1919065 6 + 65 234.7052477 2 156 -0.2082996 7 + 66 234.7216575 2 157 0.2282832 7 + 67 642.2538804 2 158 1.3953688 7 + 68 -0.9972510 3 159 1.4138170 7 + 69 -0.3038719 3 160 1.5456561 7 + 70 -0.1008903 3 161 4.6197203 7 + 71 0.1966463 3 162 4.6670499 7 + 72 0.2073008 3 163 5.2749905 7 + 73 0.5498725 3 164 13.3246611 7 + 74 1.4530367 3 165 13.4057171 7 + 75 1.4870612 3 166 15.7628874 7 + 76 2.7043801 3 167 48.6536295 7 + 77 3.8143758 3 168 148.8376508 7 + 78 3.8417173 3 169 207.4750366 7 + 79 3.8554875 3 170 207.5131194 7 + 80 4.6850962 3 171 455.1775028 7 + 81 4.7548234 3 172 0.2032783 8 + 82 9.0244664 3 173 1.4742147 8 + 83 11.1775280 3 174 3.8297234 8 + 84 11.2366434 3 175 3.8503157 8 + 85 11.2663875 3 176 4.7284905 8 + 86 13.1430979 3 177 11.2107203 8 + 87 13.2374497 3 178 11.2552185 8 + 88 27.7418627 3 179 13.2019123 8 + 89 56.9780049 3 180 57.0234244 8 + 90 57.0506917 3 181 234.7052477 8 + 91 80.9797324 3 +------------------------------------------------------------------------ + -17.1400015915311 -2.15297916034231 -1.75577040649040 + -0.398610551489247 -0.209276227320358 -0.206124446734432 + -5.088144636927557E-002 0.218780286365441 0.224231179401423 + 1.23421811554616 1.39485445409653 1.41025289531355 + 1.41537669451630 1.52000895542309 1.53573322634426 + 4.61710974818923 4.64939983317099 4.66015674399197 + 5.26220544430157 5.26612910933510 6.00559926714404 + 13.3196429738880 13.3722263157181 13.3898005282599 + 15.7524972259410 15.7895792225132 20.8181760908642 + 48.6481574957087 48.6943707169210 62.1170080125762 + 148.835618223268 148.869366272434 168.676083264463 + 207.473953909438 207.505727906523 207.516321011832 + 446.506501228283 455.176936218437 455.193919729519 + 1566.88569223001 -0.316692190609440 -0.114356194269646 + 0.201779238800215 0.206186891136549 0.509843595533554 + 1.46185458982096 1.47092908281944 2.66618060579880 + 3.82645013775192 3.84372526096641 3.84950701367095 + 4.69760768636280 4.71273132477024 9.02476380837406 + 11.2000504850149 11.2337509232275 11.2450172597156 + 13.1652209950794 13.1892585135469 27.7726176047512 + 57.0039484659477 57.0280694724861 81.0147676299717 + 228.006889870251 234.700806539458 234.714479563639 + 642.251932477244 -1.03853331630038 -0.306593702682258 + -0.103794330191298 0.196357330105133 0.205079089719832 + 0.540649439223124 1.45061798467128 1.46865433479708 + 2.68900683929446 3.81356209811324 3.83651455719539 + 3.84806047261819 4.67877791477965 4.70894516412334 + 9.00874010905436 11.1748714234287 11.2196911557218 + 11.2421991282468 13.1352648295811 13.1832428102946 + 27.7314313613289 56.9738028925103 57.0220388448893 + 80.9748263128003 227.980653136499 234.683732690439 + 234.711060116220 642.239128339689 -0.207006547413533 + 0.219936683631830 1.40382794853140 1.41409819429026 + 1.52337583943537 4.63594297451401 4.65746870206547 + 5.26510122752731 13.3502904770278 13.3854048983956 + 15.7802603634089 48.6828279748652 148.860941666969 + 207.492487771620 207.513672652379 455.189663343572 + -1.03853331630035 -0.306593702682249 -0.103794330191300 + 0.196357330105135 0.205079089719832 0.540649439223171 + 1.45061798467128 1.46865433479709 2.68900683929447 + 3.81356209811326 3.83651455719538 3.84806047261821 + 4.67877791477965 4.70894516412333 9.00874010905246 + 11.1748714234286 11.2196911557218 11.2421991282469 + 13.1352648295812 13.1832428102947 27.7314313613278 + 56.9738028925102 57.0220388448891 80.9748263128030 + 227.980653136500 234.683732690440 234.711060116222 + 642.239128339691 -0.207006547413532 0.219936683631838 + 1.40382794853141 1.41409819429031 1.52337583943543 + 4.63594297451402 4.65746870206548 5.26510122752732 + 13.3502904770278 13.3854048983956 15.7802603634089 + 48.6828279748654 148.860941666969 207.492487771621 + 207.513672652379 455.189663343572 -0.209276227320335 + 0.224231179401445 1.39485445409654 1.41025289531356 + 1.53573322634426 4.61710974818922 4.64939983317097 + 5.26220544430157 13.3196429738880 13.3722263157181 + 15.7524972259411 48.6481574957083 148.835618223269 + 207.473953909438 207.505727906524 455.176936218435 + 0.201779238800207 1.46185458982098 3.82645013775190 + 3.84372526096643 4.69760768636288 11.2000504850149 + 11.2337509232276 13.1652209950794 57.0039484659473 + 234.700806539457 + -17.0956920367278 -1.99109598257723 -0.391851121121900 + -0.208299623052804 -0.197185166519526 -4.136608530855831E-002 + 0.228283167425073 0.256250683920251 1.26331204848848 + 1.39536875893994 1.41381695405735 1.42004570462531 + 1.54565609842018 1.60431029661022 4.61972034539609 + 4.66704990815207 4.68303175072187 5.27499045155034 + 5.36220069597705 6.04277139194615 13.3246611202571 + 13.4057171024440 13.4329559653462 15.7628874474985 + 15.8572553457479 20.8434047378052 48.6536295491240 + 48.7262892574019 62.1289443019589 148.837650843280 + 148.880071101810 168.680778044343 207.475036615459 + 207.513119432390 207.525816544341 446.508071359810 + 455.177502835039 455.196725399544 1566.88624026976 + -0.915344695510107 -0.292538643871385 -8.873258059790722E-002 + 0.203278266594929 0.208652055646445 0.586337061117019 + 1.47421468787209 1.49137512196181 2.77111309744398 + 3.82972341660957 3.85031568742563 3.85721354398589 + 4.72849052700484 4.76365907355506 9.10998518118230 + 11.2107202553564 11.2552185013748 11.2701144575658 + 13.2019123309056 13.2493405973098 27.8204859178465 + 57.0234244105496 57.0597834953169 81.0348037673233 + 228.013729435707 234.705247677325 234.721657540622 + 642.253880386239 -0.997251023842267 -0.303871937727222 + -0.100890303651706 0.196646298679567 0.207300801175296 + 0.549872471708559 1.45303667170254 1.48706120564875 + 2.70438006844820 3.81437579871300 3.84171731568702 + 3.85548746742699 4.68509618028003 4.75482335237377 + 9.02446639229057 11.1775279649148 11.2366433530524 + 11.2663874546539 13.1430978620702 13.2374497308785 + 27.7418627117791 56.9780049300113 57.0506917168032 + 80.9797324466467 227.982455954407 234.684760865197 + 234.717553323227 642.239667210888 -0.199923656496766 + 0.249333479148111 1.40608829412660 1.41848453733894 + 1.58963661674560 4.64722561729518 4.67902555423873 + 5.34028547659732 13.3718264301217 13.4261354787704 + 15.8335403593991 48.7081437129373 148.869484013664 + 207.497250039843 207.522642133135 455.191906512479 + -0.997251023842221 -0.303871937727218 -0.100890303651713 + 0.196646298679568 0.207300801175296 0.549872471708638 + 1.45303667170253 1.48706120564876 2.70438006844820 + 3.81437579871301 3.84171731568700 3.85548746742702 + 4.68509618028002 4.75482335237372 9.02446639229171 + 11.1775279649147 11.2366433530524 11.2663874546540 + 13.1430978620703 13.2374497308786 27.7418627117823 + 56.9780049300110 57.0506917168030 80.9797324466511 + 227.982455954409 234.684760865199 234.717553323228 + 642.239667210889 -0.199923656496781 0.249333479148093 + 1.40608829412661 1.41848453733893 1.58963661674565 + 4.64722561729519 4.67902555423874 5.34028547659734 + 13.3718264301217 13.4261354787704 15.8335403593993 + 48.7081437129374 148.869484013663 207.497250039844 + 207.522642133135 455.191906512479 -0.208299623052802 + 0.228283167425084 1.39536875893996 1.41381695405736 + 1.54565609842020 4.61972034539607 4.66704990815204 + 5.27499045155038 13.3246611202571 13.4057171024440 + 15.7628874474985 48.6536295491235 148.837650843281 + 207.475036615458 207.513119432391 455.177502835037 + 0.203278266594927 1.47421468787212 3.82972341660956 + 3.85031568742564 4.72849052700489 11.2107202553564 + 11.2552185013749 13.2019123309056 57.0234244105491 + 234.705247677324 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.08/ 396.37 seconds. +--executable xvtran finished with status 0 in 396.41 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16004482 + PPPH 1090997 + PPHH 19822 + PHPH 13534 + PHHH 586 + HHHH 13 + + TOTAL 17129434 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16366992 + PPPH 745704 + PPHH 9357 + PHPH 7152 + PHHH 222 + HHHH 6 + + TOTAL 17129433 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 32353160 + PPPH1H 1103852 + PPPH2H 737336 + PPHH 26538 + PHPH1P 7068 + PHPH2P 13720 + PHHH1P 303 + PHHH2P 408 + HHHH 12 + + TOTAL 34242397 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815751299989 a.u. + E2(AA) = -0.007246637414 a.u. + E2(BB) = -0.001191357600 a.u. + E2(AB) = -0.109333742129 a.u. + E2(SINGLE) = -0.003561068487 a.u. + E2(TOT) = -0.117771737143 a.u. + Total MP2 energy = -52.937084105619 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 100 68]-0.01028 [ 3 2 144 112]-0.01028 [ 3 2 141 112] 0.01005 +[ 3 2 97 68] 0.01005 [ 3 2 45 10] 0.00573 [ 3 2 96 68]-0.00572 +[ 3 2 140 112]-0.00572 [ 3 2 48 10]-0.00504 [ 3 2 103 68] 0.00475 +[ 3 2 147 112] 0.00475 [ 3 2 45 7]-0.00465 [ 3 2 45 4]-0.00442 +[ 3 2 41 10] 0.00352 [ 3 2 48 7] 0.00348 [ 3 2 42 10] 0.00339 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6288 symmetry allowed elements): 0.0301481162. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00195 [ 2 1 82 68] 0.00195 [ 2 1 54 40] 0.00191 +[ 2 1 76 68]-0.00149 [ 2 1 120 112]-0.00149 [ 2 1 48 40]-0.00146 +[ 2 1 88 68]-0.00103 [ 2 1 132 112]-0.00103 [ 2 1 60 40]-0.00100 +[ 2 1 54 45] 0.00091 [ 2 1 126 117] 0.00088 [ 2 1 82 73] 0.00088 +[ 2 1 54 48]-0.00079 [ 2 1 126 120]-0.00078 [ 2 1 82 76]-0.00078 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0060279918. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 68 68]-0.07169 [ 2 2 112 112]-0.07169 [ 3 2 14 40]-0.02199 +[ 3 2 8 40] 0.02076 [ 3 2 100 68]-0.01988 [ 3 2 144 112]-0.01988 +[ 3 2 141 112] 0.01870 [ 3 2 97 68] 0.01870 [ 3 2 6 40]-0.01159 +[ 3 2 96 68]-0.01039 [ 3 2 140 112]-0.01039 [ 2 2 112 113]-0.01029 +[ 2 2 68 69]-0.01029 [ 3 2 45 9] 0.00974 [ 3 2 20 40] 0.00973 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 26538 symmetry allowed elements): 0.1350246176. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 11.85/ 92.48 seconds. +--executable xintprc finished with status 0 in 92.62 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.121374875198 a.u. + transposing abij + The total correlation energy is -0.136725123553 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.30775608E-01. + Largest element of DIIS residual : -0.30775608E-01. + transposing abij + The total correlation energy is -0.142742740315 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16308450E-01. + Largest element of DIIS residual : -0.29964990E-02. + transposing abij + The total correlation energy is -0.148006071627 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.14443301E-02. + Largest element of DIIS residual : -0.29612691E-03. + transposing abij + The total correlation energy is -0.148335486283 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.33088581E-03. + Largest element of DIIS residual : -0.96380832E-04. + transposing abij + The total correlation energy is -0.148433590178 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.36390604E-04. + Largest element of DIIS residual : 0.19217841E-04. + transposing abij + The total correlation energy is -0.148427363189 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.84469243E-05. + Largest element of DIIS residual : 0.50143230E-05. + transposing abij + The total correlation energy is -0.148429484263 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30533316E-05. + Largest element of DIIS residual : -0.25525886E-05. + transposing abij + The total correlation energy is -0.148430028070 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.11210703E-05. + Largest element of DIIS residual : -0.26115946E-06. + transposing abij + The total correlation energy is -0.148430147940 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.37654155E-06. + Largest element of DIIS residual : -0.14998713E-06. + transposing abij + The total correlation energy is -0.148430204439 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.93879027E-07. + Largest element of DIIS residual : -0.28959310E-07. + transposing abij + The total correlation energy is -0.148430227612 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.31465635E-07. + Largest element of DIIS residual : -0.11876325E-07. + transposing abij + The total correlation energy is -0.148430238618 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.96949703E-08. + Largest element of DIIS residual : -0.29522995E-08. + transposing abij + The total correlation energy is -0.148430243915 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.35835167E-08. + Largest element of DIIS residual : -0.63023046E-09. + transposing abij + The total correlation energy is -0.148430244653 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.16758372E-07. + Largest element of DIIS residual : -0.51356180E-09. + transposing abij + The total correlation energy is -0.148430245682 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.11101727E-07. + Largest element of DIIS residual : -0.43976951E-09. + transposing abij + The total correlation energy is -0.148430246267 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.58156696E-08. + Largest element of DIIS residual : -0.11705065E-09. + transposing abij + The total correlation energy is -0.148430246693 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.40124989E-10. + Largest element of DIIS residual : 0.22432584E-10. + Amplitude equations converged in 17iterations. + The total correlation energy is -0.148430246695 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 4 ] 0.01202 [ 2 7 ] 0.01090 [ 2 14 ] 0.01046 +[ 2 8 ]-0.01005 [ 2 10 ]-0.00907 [ 2 6 ] 0.00567 +[ 2 20 ]-0.00453 [ 3 45 ] 0.00190 [ 3 41 ] 0.00143 +[ 3 42 ] 0.00133 [ 2 21 ] 0.00119 [ 1 20 ]-0.00089 +[ 3 48 ]-0.00081 [ 1 10 ]-0.00079 [ 1 21 ] 0.00067 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 101 symmetry allowed elements): 0.0249359973. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 141 112] 0.01059 [ 3 2 97 68] 0.01059 [ 3 2 100 68]-0.01001 +[ 3 2 144 112]-0.01001 [ 3 2 45 10] 0.00715 [ 3 2 96 68]-0.00626 +[ 3 2 140 112]-0.00626 [ 3 2 48 10]-0.00600 [ 3 2 45 7]-0.00580 +[ 3 2 45 4]-0.00549 [ 3 2 41 10] 0.00451 [ 3 2 42 10] 0.00432 +[ 3 2 103 68] 0.00421 [ 3 2 147 112] 0.00421 [ 3 2 48 7] 0.00417 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6288 symmetry allowed elements): 0.0322613694. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.02000 [ 2 14 ]-0.01991 [ 2 5 ]-0.01104 +[ 2 19 ] 0.00789 [ 1 19 ] 0.00089 [ 2 3 ]-0.00089 +[ 2 25 ]-0.00088 [ 1 14 ]-0.00074 [ 1 25 ]-0.00058 +[ 1 8 ] 0.00038 [ 2 6 ]-0.00038 [ 2 17 ]-0.00037 +[ 2 9 ]-0.00035 [ 2 20 ] 0.00033 [ 1 20 ]-0.00030 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 74 symmetry allowed elements): 0.0313846675. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 54 40] 0.00190 [ 2 1 126 112] 0.00178 [ 2 1 82 68] 0.00178 +[ 2 1 48 40]-0.00144 [ 2 1 76 68]-0.00124 [ 2 1 120 112]-0.00124 +[ 2 1 60 40]-0.00100 [ 2 1 88 68]-0.00098 [ 2 1 132 112]-0.00098 +[ 2 1 54 45] 0.00092 [ 2 1 126 117] 0.00090 [ 2 1 82 73] 0.00090 +[ 2 1 82 76]-0.00082 [ 2 1 126 120]-0.00082 [ 2 1 54 48]-0.00080 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0057790293. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 68 68]-0.13731 [ 2 2 112 112]-0.13731 [ 3 2 8 40] 0.02957 +[ 3 2 14 40]-0.02848 [ 3 2 141 112] 0.02606 [ 3 2 97 68] 0.02606 +[ 3 2 100 68]-0.02539 [ 3 2 144 112]-0.02539 [ 2 2 68 69]-0.01845 +[ 2 2 112 113]-0.01845 [ 2 2 69 68]-0.01745 [ 2 2 113 112]-0.01745 +[ 3 2 6 40]-0.01738 [ 3 2 68 100]-0.01598 [ 3 2 112 144]-0.01598 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 26538 symmetry allowed elements): 0.2264626467. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.121374875198 -52.937126175186 DIIS + 1 -0.136725123553 -52.952476423542 DIIS + 2 -0.142742740315 -52.958494040303 DIIS + 3 -0.148006071627 -52.963757371615 DIIS + 4 -0.148335486283 -52.964086786272 DIIS + 5 -0.148433590178 -52.964184890167 DIIS + 6 -0.148427363189 -52.964178663177 DIIS + 7 -0.148429484263 -52.964180784251 DIIS + 8 -0.148430028070 -52.964181328059 DIIS + 9 -0.148430147940 -52.964181447929 DIIS + 10 -0.148430204439 -52.964181504427 DIIS + 11 -0.148430227612 -52.964181527601 DIIS + 12 -0.148430238618 -52.964181538607 DIIS + 13 -0.148430243915 -52.964181543904 DIIS + 14 -0.148430244653 -52.964181544641 DIIS + 15 -0.148430245682 -52.964181545670 DIIS + 16 -0.148430246267 -52.964181546256 DIIS + 17 -0.148430246695 -52.964181546684 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.81575129998853 a.u. + The correlation energy is -0.14843024669545 a.u. + The total energy is -52.96418154668397 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 720.56/ 746.69 seconds. +--executable xvcc finished with status 0 in 746.75 seconds (walltime). + The final electronic energy is -52.964181546683974 a.u. + This computation required 1312.85 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..ed01763 --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1654 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra994 + Tue 19 Mar 2024 12:23:18 AM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 1.32 seconds. +--executable xjoda finished with status 0 in 1.38 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 6 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 19 11 + 129200.000000000 2.500000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19350.0000000000 1.970000000000000E-004 -4.300000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4404.00000000000 1.032000000000000E-003 -2.270000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1248.00000000000 4.325000000000000E-003 -9.580000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 408.000000000000 1.538000000000000E-002 -3.416000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 148.200000000000 4.686700000000000E-002 -1.066700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 58.5000000000000 0.120116000000000 -2.827900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 24.5900000000000 0.245695000000000 -6.401999999999999E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 10.8100000000000 0.361379000000000 -0.113932000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.88200000000000 0.287283000000000 -0.146995000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.19500000000000 7.017100000000000E-002 -7.251000000000000E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.871500000000000 1.831000000000000E-003 0.366183000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.350400000000000 8.350000000000000E-004 0.547908000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.139700000000000 -6.000000000000000E-006 0.216645000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 12.2750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 27.8270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 63.0850000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 143.013000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.180000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 13 10 + 147.000000000000 8.920000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.7600000000000 7.082000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 11.0000000000000 3.281600000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.99500000000000 0.108209000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.58700000000000 0.248094000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.653300000000000 0.374513000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.268600000000000 0.348414000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.106700000000000 0.128340000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 10.7600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 27.1800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 68.6560000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 173.425000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 4.64700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.81300000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.707000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.276000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.0530000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 39.0810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 108.685000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 9.710000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 2.94200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.20400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.493000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.3570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.6900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.192000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.51100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.942000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 41.1200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.436000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.76800000000000 1.00000000000000 0.000000000000000E+000 + 0.788000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.08/ 0.09 SECONDS. + @TWOEL-I, 354701 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3162072 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1814712 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7384599 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12716084. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 34.30/ 34.32 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 34.41/ 34.65 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 34.70 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.034885413509024 0.1074926886D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774579727031671 0.9369734629D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.814929214414960 0.2931916041D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815726302209647 0.5293959013D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815750799065597 0.1339605970D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815751290428388 0.1760080488D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815751299882585 0.1796608346D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815751299987667 0.1788564260D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815751299988278 0.1960313575D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815751299988392 0.1655499686D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815751299988420 0.5978576523D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815751299988449 0.1300010766D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.815751299988527 0.3486100297D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1400015915 -466.4031547838 Ag Ag (1) + 2 2 -2.1529791603 -58.5855413843 Ag Ag (1) + 3 40 -1.7557704065 -47.7769416934 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 68 -1.0385333163 -28.2599282435 u B3u (3) + 5 112 -1.0385333163 -28.2599282435 u B1u (5) + 6 3 -0.3986105515 -10.8467445439 Ag Ag (1) + 7 41 -0.3166921906 -8.6176326185 Au B2u (2) + 8 69 -0.3065937027 -8.3428387917 u B3u (3) + 9 113 -0.3065937027 -8.3428387917 u B1u (5) + 10 4 -0.2092762273 -5.6946956581 g Ag (1) + 11 156 -0.2092762273 -5.6946956581 g B2g (7) + 12 96 -0.2070065474 -5.6329345280 g B1g (4) + 13 140 -0.2070065474 -5.6329345280 g B3g (6) + 14 5 -0.2061244467 -5.6089313482 Ag Ag (1) + 15 42 -0.1143561943 -3.1117902464 Au B2u (2) + 16 114 -0.1037943302 -2.8243873136 u B1u (5) + 17 70 -0.1037943302 -2.8243873136 u B3u (3) + 18 6 -0.0508814464 -1.3845545451 Ag Ag (1) + 19 71 0.1963573301 5.3431545929 u B3u (3) + 20 115 0.1963573301 5.3431545929 u B1u (5) + 21 172 0.2017792388 5.4906922292 u Au (8) + 22 43 0.2017792388 5.4906922292 u B2u (2) + 23 116 0.2050790897 5.5804857377 u B1u (5) + 24 72 0.2050790897 5.5804857377 u B3u (3) + 25 44 0.2061868911 5.6106305468 Au B2u (2) + 26 7 0.2187802864 5.9533142527 Ag Ag (1) + 27 97 0.2199366836 5.9847814220 g B1g (4) + 28 141 0.2199366836 5.9847814220 g B3g (6) + 29 8 0.2242311794 6.1016405929 g Ag (1) + 30 157 0.2242311794 6.1016405929 g B2g (7) + 31 45 0.5098435955 13.8735495521 Au B2u (2) + 32 73 0.5406494392 14.7118191757 u B3u (3) + 33 117 0.5406494392 14.7118191757 u B1u (5) + 34 9 1.2342181155 33.5847823414 Ag Ag (1) + 35 10 1.3948544541 37.9559193376 g Ag (1) + 36 158 1.3948544541 37.9559193376 g B2g (7) + 37 98 1.4038279485 38.2001005351 g B1g (4) + 38 142 1.4038279485 38.2001005351 g B3g (6) + 39 11 1.4102528953 38.3749322253 g Ag (1) + 40 159 1.4102528953 38.3749322253 g B2g (7) + 41 99 1.4140981943 38.4795681301 g B1g (4) + 42 143 1.4140981943 38.4795681301 g B3g (6) + 43 12 1.4153766945 38.5143578899 Ag Ag (1) + 44 118 1.4506179847 39.4733221478 u B1u (5) + 45 74 1.4506179847 39.4733221478 u B3u (3) + 46 46 1.4618545898 39.7790857187 u B2u (2) + 47 173 1.4618545898 39.7790857187 u Au (8) + 48 75 1.4686543348 39.9641161862 u B3u (3) + 49 119 1.4686543348 39.9641161862 u B1u (5) + 50 47 1.4709290828 40.0260152268 Au B2u (2) + 51 13 1.5200089554 41.3615464575 Ag Ag (1) + 52 100 1.5233758394 41.4531640292 g B1g (4) + 53 144 1.5233758394 41.4531640292 g B3g (6) + 54 160 1.5357332263 41.7894256222 g B2g (7) + 55 14 1.5357332263 41.7894256222 g Ag (1) + 56 48 2.6661806058 72.5504626780 Au B2u (2) + 57 76 2.6890068393 73.1715960693 u B3u (3) + 58 120 2.6890068393 73.1715960693 u B1u (5) + 59 77 3.8135620981 103.7723003715 u B3u (3) + 60 121 3.8135620981 103.7723003715 u B1u (5) + 61 174 3.8264501378 104.1230017593 Au (8) + 62 49 3.8264501378 104.1230017594 B2u (2) + 63 122 3.8365145572 104.3968685355 u B1u (5) + 64 78 3.8365145572 104.3968685355 u B3u (3) + 65 50 3.8437252610 104.5930817604 u B2u (2) + 66 175 3.8437252610 104.5930817604 u Au (8) + 67 79 3.8480604726 104.7110488668 u B3u (3) + 68 123 3.8480604726 104.7110488668 u B1u (5) + 69 51 3.8495070137 104.7504112500 Au B2u (2) + 70 161 4.6171097482 125.6379435579 g B2g (7) + 71 15 4.6171097482 125.6379435579 g Ag (1) + 72 101 4.6359429745 126.1504217000 g B1g (4) + 73 145 4.6359429745 126.1504217000 g B3g (6) + 74 162 4.6493998332 126.5166014403 g B2g (7) + 75 16 4.6493998332 126.5166014403 g Ag (1) + 76 102 4.6574687021 126.7361665254 g B1g (4) + 77 146 4.6574687021 126.7361665254 g B3g (6) + 78 17 4.6601567440 126.8093118649 Ag Ag (1) + 79 80 4.6787779148 127.3160196825 u B3u (3) + 80 124 4.6787779148 127.3160196825 u B1u (5) + 81 52 4.6976076864 127.8284038164 u B2u (2) + 82 176 4.6976076864 127.8284038164 u Au (8) + 83 125 4.7089451641 128.1369122705 u B1u (5) + 84 81 4.7089451641 128.1369122705 u B3u (3) + 85 53 4.7127313248 128.2399389395 Au B2u (2) + 86 18 5.2622054443 143.1918898745 g Ag (1) + 87 163 5.2622054443 143.1918898745 g B2g (7) + 88 103 5.2651012275 143.2706881421 g B1g (4) + 89 147 5.2651012275 143.2706881421 g B3g (6) + 90 19 5.2661291093 143.2986582280 Ag Ag (1) + 91 20 6.0055992671 163.4206642050 Ag Ag (1) + 92 126 9.0087401091 245.1402810584 u B1u (5) + 93 82 9.0087401091 245.1402810584 u B3u (3) + 94 54 9.0247638084 245.5763080841 Au B2u (2) + 95 127 11.1748714234 304.0837107486 u B1u (5) + 96 83 11.1748714234 304.0837107486 u B3u (3) + 97 177 11.2000504850 304.7688678471 Au (8) + 98 55 11.2000504850 304.7688678471 B2u (2) + 99 128 11.2196911557 305.3033176679 u B1u (5) + 100 84 11.2196911557 305.3033176679 u B3u (3) + 101 56 11.2337509232 305.6859033920 u B2u (2) + 102 178 11.2337509232 305.6859033920 u Au (8) + 103 85 11.2421991282 305.9157907379 u B3u (3) + 104 129 11.2421991282 305.9157907379 u B1u (5) + 105 57 11.2450172597 305.9924759937 Au B2u (2) + 106 86 13.1352648296 357.4287273383 u B3u (3) + 107 130 13.1352648296 357.4287273383 u B1u (5) + 108 58 13.1652209951 358.2438760428 u B2u (2) + 109 179 13.1652209951 358.2438760428 u Au (8) + 110 87 13.1832428103 358.7342745662 u B3u (3) + 111 131 13.1832428103 358.7342745662 u B1u (5) + 112 59 13.1892585135 358.8979701738 Au B2u (2) + 113 21 13.3196429739 362.4459117136 g Ag (1) + 114 164 13.3196429739 362.4459117136 g B2g (7) + 115 104 13.3502904770 363.2798726718 g B1g (4) + 116 148 13.3502904770 363.2798726718 g B3g (6) + 117 165 13.3722263157 363.8767771886 g B2g (7) + 118 22 13.3722263157 363.8767771886 g Ag (1) + 119 149 13.3854048984 364.2353846545 g B3g (6) + 120 105 13.3854048984 364.2353846545 g B1g (4) + 121 23 13.3898005283 364.3549958240 Ag Ag (1) + 122 24 15.7524972259 428.6472415225 g Ag (1) + 123 166 15.7524972259 428.6472415225 g B2g (7) + 124 106 15.7802603634 429.4027149005 g B1g (4) + 125 150 15.7802603634 429.4027149005 g B3g (6) + 126 25 15.7895792225 429.6562939485 Ag Ag (1) + 127 26 20.8181760909 566.4913712972 Ag Ag (1) + 128 132 27.7314313613 754.6106110039 u B1u (5) + 129 88 27.7314313613 754.6106110039 u B3u (3) + 130 60 27.7726176048 755.7313456645 Au B2u (2) + 131 167 48.6481574957 1323.7836653193 g B2g (7) + 132 27 48.6481574957 1323.7836653193 g Ag (1) + 133 107 48.6828279749 1324.7270970203 g B1g (4) + 134 151 48.6828279749 1324.7270970203 g B3g (6) + 135 28 48.6943707169 1325.0411909999 Ag Ag (1) + 136 133 56.9738028925 1550.3359942641 u B1u (5) + 137 89 56.9738028925 1550.3359942641 u B3u (3) + 138 180 57.0039484659 1551.1562970207 u Au (8) + 139 61 57.0039484659 1551.1562970207 u B2u (2) + 140 134 57.0220388449 1551.6485612580 u B1u (5) + 141 90 57.0220388449 1551.6485612580 u B3u (3) + 142 62 57.0280694725 1551.8126629777 Au B2u (2) + 143 29 62.1170080126 1690.2897206911 Ag Ag (1) + 144 91 80.9748263128 2203.4370445460 u B3u (3) + 145 135 80.9748263128 2203.4370445461 u B1u (5) + 146 63 81.0147676300 2204.5239030411 Au B2u (2) + 147 30 148.8356182233 4050.0230710494 g Ag (1) + 148 168 148.8356182233 4050.0230710494 g B2g (7) + 149 152 148.8609416670 4050.7121569849 g B3g (6) + 150 108 148.8609416670 4050.7121569849 g B1g (4) + 151 31 148.8693662724 4050.9414021542 Ag Ag (1) + 152 32 168.6760832645 4589.9095721196 Ag Ag (1) + 153 33 207.4739539094 5645.6533053436 g Ag (1) + 154 169 207.4739539094 5645.6533053436 g B2g (7) + 155 109 207.4924877716 5646.1576373734 g B1g (4) + 156 153 207.4924877716 5646.1576373734 g B3g (6) + 157 34 207.5057279065 5646.5179197605 g Ag (1) + 158 170 207.5057279065 5646.5179197605 g B2g (7) + 159 154 207.5136726524 5646.7341072860 g B3g (6) + 160 110 207.5136726524 5646.7341072860 g B1g (4) + 161 35 207.5163210118 5646.8061728104 Ag Ag (1) + 162 92 227.9806531365 6203.6689602797 u B3u (3) + 163 136 227.9806531365 6203.6689602797 u B1u (5) + 164 64 228.0068898703 6204.3828981010 Au B2u (2) + 165 93 234.6837326904 6386.0690279827 u B3u (3) + 166 137 234.6837326904 6386.0690279827 u B1u (5) + 167 181 234.7008065395 6386.5336310344 u Au (8) + 168 65 234.7008065395 6386.5336310344 u B2u (2) + 169 94 234.7110601162 6386.8126450429 u B3u (3) + 170 138 234.7110601162 6386.8126450430 u B1u (5) + 171 66 234.7144795636 6386.9056929376 Au B2u (2) + 172 36 446.5065012283 12150.0595955154 Ag Ag (1) + 173 171 455.1769362184 12385.9941262772 g B2g (7) + 174 37 455.1769362184 12385.9941262772 g Ag (1) + 175 111 455.1896633436 12386.3404489589 g B1g (4) + 176 155 455.1896633436 12386.3404489589 g B3g (6) + 177 38 455.1939197295 12386.4562711088 Ag Ag (1) + 178 95 642.2391283397 17476.2151557331 u B3u (3) + 179 139 642.2391283397 17476.2151557331 u B1u (5) + 180 67 642.2519324772 17476.5635740292 Au B2u (2) + 181 39 1566.8856922300 42637.1273152451 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0956920367 -465.1974304997 Ag Ag (1) + 2 2 -1.9910959826 -54.1804761681 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 68 -0.9972510238 -27.1365799558 u B3u (3) + 4 112 -0.9972510238 -27.1365799558 u B1u (5) + 5 40 -0.9153446955 -24.9077954527 Au B2u (2) + 6 3 -0.3918511211 -10.6628110926 Ag Ag (1) + 7 69 -0.3038719377 -8.2687758020 u B3u (3) + 8 113 -0.3038719377 -8.2687758020 u B1u (5) + 9 41 -0.2925386439 -7.9603811977 Au B2u (2) + 10 4 -0.2082996231 -5.6681209050 g Ag (1) + 11 156 -0.2082996231 -5.6681209050 g B2g (7) + 12 140 -0.1999236565 -5.4401992677 g B3g (6) + 13 96 -0.1999236565 -5.4401992677 g B1g (4) + 14 5 -0.1971851665 -5.3656811670 Ag Ag (1) + 15 114 -0.1008903037 -2.7453647340 u B1u (5) + 16 70 -0.1008903037 -2.7453647340 u B3u (3) + 17 42 -0.0887325806 -2.4145362707 Au B2u (2) + 18 6 -0.0413660853 -1.1256284071 Ag Ag (1) + 19 71 0.1966462987 5.3510178276 u B3u (3) + 20 115 0.1966462987 5.3510178276 u B1u (5) + 21 172 0.2032782666 5.5314828492 u Au (8) + 22 43 0.2032782666 5.5314828492 u B2u (2) + 23 72 0.2073008012 5.6409415799 u B3u (3) + 24 116 0.2073008012 5.6409415799 u B1u (5) + 25 44 0.2086520556 5.6777110834 Au B2u (2) + 26 7 0.2282831674 6.2119007926 g Ag (1) + 27 157 0.2282831674 6.2119007926 g B2g (7) + 28 141 0.2493334791 6.7847088956 g B3g (6) + 29 97 0.2493334791 6.7847088956 g B1g (4) + 30 8 0.2562506839 6.9729356067 Ag Ag (1) + 31 73 0.5498724717 14.9627906488 u B3u (3) + 32 117 0.5498724717 14.9627906488 u B1u (5) + 33 45 0.5863370611 15.9550425717 Au B2u (2) + 34 9 1.2633120485 34.3764685053 Ag Ag (1) + 35 10 1.3953687589 37.9699142839 g Ag (1) + 36 158 1.3953687589 37.9699142839 g B2g (7) + 37 98 1.4060882941 38.2616076657 g B1g (4) + 38 142 1.4060882941 38.2616076657 g B3g (6) + 39 11 1.4138169541 38.4719151943 g Ag (1) + 40 159 1.4138169541 38.4719151943 g B2g (7) + 41 143 1.4184845373 38.5989265925 g B3g (6) + 42 99 1.4184845373 38.5989265925 g B1g (4) + 43 12 1.4200457046 38.6414081141 Ag Ag (1) + 44 118 1.4530366717 39.5391379680 u B1u (5) + 45 74 1.4530366717 39.5391379680 u B3u (3) + 46 46 1.4742146879 40.1154210856 u B2u (2) + 47 173 1.4742146879 40.1154210856 u Au (8) + 48 75 1.4870612056 40.4649926062 u B3u (3) + 49 119 1.4870612056 40.4649926062 u B1u (5) + 50 47 1.4913751220 40.5823802369 Au B2u (2) + 51 13 1.5456560984 42.0594406987 g Ag (1) + 52 160 1.5456560984 42.0594406987 g B2g (7) + 53 100 1.5896366167 43.2562114449 g B1g (4) + 54 144 1.5896366167 43.2562114449 g B3g (6) + 55 14 1.6043102966 43.6555025736 Ag Ag (1) + 56 76 2.7043800684 73.5899229019 u B3u (3) + 57 120 2.7043800684 73.5899229019 u B1u (5) + 58 48 2.7711130974 75.4058209393 Au B2u (2) + 59 77 3.8143757987 103.7944422905 u B3u (3) + 60 121 3.8143757987 103.7944422905 u B1u (5) + 61 174 3.8297234166 104.2120722053 Au (8) + 62 49 3.8297234166 104.2120722053 B2u (2) + 63 122 3.8417173157 104.5384427916 u B1u (5) + 64 78 3.8417173157 104.5384427916 u B3u (3) + 65 50 3.8503156874 104.7724163816 u B2u (2) + 66 175 3.8503156874 104.7724163816 u Au (8) + 67 79 3.8554874674 104.9131476701 u B3u (3) + 68 123 3.8554874674 104.9131476701 u B1u (5) + 69 51 3.8572135440 104.9601166011 Au B2u (2) + 70 161 4.6197203454 125.7089815194 g B2g (7) + 71 15 4.6197203454 125.7089815194 g Ag (1) + 72 101 4.6472256173 126.4574380185 g B1g (4) + 73 145 4.6472256173 126.4574380185 g B3g (6) + 74 162 4.6670499082 126.9968843977 g B2g (7) + 75 16 4.6670499082 126.9968843977 g Ag (1) + 76 102 4.6790255542 127.3227582948 g B1g (4) + 77 146 4.6790255542 127.3227582948 g B3g (6) + 78 17 4.6830317507 127.4317724433 Ag Ag (1) + 79 124 4.6850961803 127.4879484275 u B1u (5) + 80 80 4.6850961803 127.4879484275 u B3u (3) + 81 52 4.7284905270 128.6687686336 u B2u (2) + 82 176 4.7284905270 128.6687686336 u Au (8) + 83 125 4.7548233524 129.3853212407 u B1u (5) + 84 81 4.7548233524 129.3853212407 u B3u (3) + 85 53 4.7636590736 129.6257534374 Au B2u (2) + 86 18 5.2749904516 143.5397876085 g Ag (1) + 87 163 5.2749904516 143.5397876085 g B2g (7) + 88 103 5.3402854766 145.3165555691 g B1g (4) + 89 147 5.3402854766 145.3165555691 g B3g (6) + 90 19 5.3622006960 145.9128990060 Ag Ag (1) + 91 20 6.0427713919 164.4321691448 Ag Ag (1) + 92 82 9.0244663923 245.5682149810 u B3u (3) + 93 126 9.0244663923 245.5682149811 u B1u (5) + 94 54 9.1099851812 247.8952995335 Au B2u (2) + 95 127 11.1775279649 304.1559989175 u B1u (5) + 96 83 11.1775279649 304.1559989175 u B3u (3) + 97 177 11.2107202554 305.0592070586 Au (8) + 98 55 11.2107202554 305.0592070586 B2u (2) + 99 128 11.2366433531 305.7646104090 u B1u (5) + 100 84 11.2366433531 305.7646104090 u B3u (3) + 101 56 11.2552185014 306.2700658917 u B2u (2) + 102 178 11.2552185014 306.2700658917 u Au (8) + 103 85 11.2663874547 306.5739885615 u B3u (3) + 104 129 11.2663874547 306.5739885615 u B1u (5) + 105 57 11.2701144576 306.6754054667 Au B2u (2) + 106 86 13.1430978621 357.6418749885 u B3u (3) + 107 130 13.1430978621 357.6418749885 u B1u (5) + 108 58 13.2019123309 359.2422980495 u B2u (2) + 109 179 13.2019123309 359.2422980495 u Au (8) + 110 87 13.2374497309 360.2093198652 u B3u (3) + 111 131 13.2374497309 360.2093198652 u B1u (5) + 112 59 13.2493405973 360.5328867906 Au B2u (2) + 113 21 13.3246611203 362.5824624184 g Ag (1) + 114 164 13.3246611203 362.5824624184 g B2g (7) + 115 104 13.3718264301 363.8658957483 g B1g (4) + 116 148 13.3718264301 363.8658957483 g B3g (6) + 117 22 13.4057171024 364.7881078265 g Ag (1) + 118 165 13.4057171024 364.7881078265 g B2g (7) + 119 149 13.4261354788 365.3437200932 g B3g (6) + 120 105 13.4261354788 365.3437200932 g B1g (4) + 121 23 13.4329559653 365.5293149684 Ag Ag (1) + 122 166 15.7628874475 428.9299738249 g B2g (7) + 123 24 15.7628874475 428.9299738249 g Ag (1) + 124 106 15.8335403594 430.8525372990 g B1g (4) + 125 150 15.8335403594 430.8525372990 g B3g (6) + 126 25 15.8572553457 431.4978548848 Ag Ag (1) + 127 26 20.8434047378 567.1778776818 Ag Ag (1) + 128 88 27.7418627118 754.8944624804 u B3u (3) + 129 132 27.7418627118 754.8944624805 u B1u (5) + 130 60 27.8204859178 757.0339086848 Au B2u (2) + 131 167 48.6536295491 1323.9325674628 g B2g (7) + 132 27 48.6536295491 1323.9325674628 g Ag (1) + 133 107 48.7081437129 1325.4159732750 g B1g (4) + 134 151 48.7081437129 1325.4159732750 g B3g (6) + 135 28 48.7262892574 1325.9097386425 Ag Ag (1) + 136 133 56.9780049300 1550.4503375176 u B1u (5) + 137 89 56.9780049300 1550.4503375176 u B3u (3) + 138 180 57.0234244105 1551.6862644164 u Au (8) + 139 61 57.0234244105 1551.6862644164 u B2u (2) + 140 134 57.0506917168 1552.4282455411 u B1u (5) + 141 90 57.0506917168 1552.4282455411 u B3u (3) + 142 62 57.0597834953 1552.6756454121 Au B2u (2) + 143 29 62.1289443020 1690.6145236378 Ag Ag (1) + 144 91 80.9797324466 2203.5705472351 u B3u (3) + 145 135 80.9797324467 2203.5705472352 u B1u (5) + 146 63 81.0348037673 2205.0691140564 Au B2u (2) + 147 30 148.8376508433 4050.0783814518 g Ag (1) + 148 168 148.8376508433 4050.0783814518 g B2g (7) + 149 152 148.8694840137 4050.9446060560 g B3g (6) + 150 108 148.8694840137 4050.9446060560 g B1g (4) + 151 31 148.8800711018 4051.2326953706 Ag Ag (1) + 152 32 168.6807780443 4590.0373235749 Ag Ag (1) + 153 169 207.4750366155 5645.6827672723 g B2g (7) + 154 33 207.4750366155 5645.6827672723 g Ag (1) + 155 109 207.4972500398 5646.2872252798 g B1g (4) + 156 153 207.4972500398 5646.2872252799 g B3g (6) + 157 34 207.5131194324 5646.7190534048 g Ag (1) + 158 170 207.5131194324 5646.7190534048 g B2g (7) + 159 154 207.5226421331 5646.9781792657 g B1g (6) + 160 110 207.5226421331 5646.9781792657 g B3g (4) + 161 35 207.5258165443 5647.0645593861 Ag Ag (1) + 162 92 227.9824559544 6203.7180174490 u B3u (3) + 163 136 227.9824559544 6203.7180174490 u B1u (5) + 164 64 228.0137294357 6204.5690121389 Au B2u (2) + 165 93 234.6847608652 6386.0970060402 u B3u (3) + 166 137 234.6847608652 6386.0970060402 u B1u (5) + 167 181 234.7052476773 6386.6544805396 u Au (8) + 168 65 234.7052476773 6386.6544805397 u B2u (2) + 169 94 234.7175533232 6386.9893341883 u B3u (3) + 170 138 234.7175533232 6386.9893341883 u B1u (5) + 171 66 234.7216575406 6387.1010156214 Au B2u (2) + 172 36 446.5080713598 12150.1023209663 Ag Ag (1) + 173 171 455.1775028350 12386.0095446988 g B2g (7) + 174 37 455.1775028350 12386.0095446988 g Ag (1) + 175 111 455.1919065125 12386.4014886880 g B1g (4) + 176 155 455.1919065125 12386.4014886880 g B3g (6) + 177 38 455.1967253995 12386.5326172715 Ag Ag (1) + 178 95 642.2396672109 17476.2298191639 u B3u (3) + 179 139 642.2396672109 17476.2298191639 u B1u (5) + 180 67 642.2538803862 17476.6165793277 Au B2u (2) + 181 39 1566.8862402698 42637.1422281649 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 7.50/ 2.09 seconds. +--executable xvscf finished with status 0 in 2.12 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 354701 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1814712 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3162072 AO integrals were read. + 4535270 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7384599 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564671 MO integrals (Spin case BBBB) were written to HF2BB. + 19129344 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1400016 1 92 227.9806531 3 + 2 -2.1529792 1 93 234.6837327 3 + 3 -1.7557704 2 94 234.7110601 3 + 4 -0.3986106 1 95 642.2391283 3 + 5 -0.2092762 1 96 -0.2070065 4 + 6 -0.2061244 1 97 0.2199367 4 + 7 -0.0508814 1 98 1.4038279 4 + 8 0.2187803 1 99 1.4140982 4 + 9 0.2242312 1 100 1.5233758 4 + 10 1.2342181 1 101 4.6359430 4 + 11 1.3948545 1 102 4.6574687 4 + 12 1.4102529 1 103 5.2651012 4 + 13 1.4153767 1 104 13.3502905 4 + 14 1.5200090 1 105 13.3854049 4 + 15 1.5357332 1 106 15.7802604 4 + 16 4.6171097 1 107 48.6828280 4 + 17 4.6493998 1 108 148.8609417 4 + 18 4.6601567 1 109 207.4924878 4 + 19 5.2622054 1 110 207.5136727 4 + 20 5.2661291 1 111 455.1896633 4 + 21 6.0055993 1 112 -1.0385333 5 + 22 13.3196430 1 113 -0.3065937 5 + 23 13.3722263 1 114 -0.1037943 5 + 24 13.3898005 1 115 0.1963573 5 + 25 15.7524972 1 116 0.2050791 5 + 26 15.7895792 1 117 0.5406494 5 + 27 20.8181761 1 118 1.4506180 5 + 28 48.6481575 1 119 1.4686543 5 + 29 48.6943707 1 120 2.6890068 5 + 30 62.1170080 1 121 3.8135621 5 + 31 148.8356182 1 122 3.8365146 5 + 32 148.8693663 1 123 3.8480605 5 + 33 168.6760833 1 124 4.6787779 5 + 34 207.4739539 1 125 4.7089452 5 + 35 207.5057279 1 126 9.0087401 5 + 36 207.5163210 1 127 11.1748714 5 + 37 446.5065012 1 128 11.2196912 5 + 38 455.1769362 1 129 11.2421991 5 + 39 455.1939197 1 130 13.1352648 5 + 40 1566.8856922 1 131 13.1832428 5 + 41 -0.3166922 2 132 27.7314314 5 + 42 -0.1143562 2 133 56.9738029 5 + 43 0.2017792 2 134 57.0220388 5 + 44 0.2061869 2 135 80.9748263 5 + 45 0.5098436 2 136 227.9806531 5 + 46 1.4618546 2 137 234.6837327 5 + 47 1.4709291 2 138 234.7110601 5 + 48 2.6661806 2 139 642.2391283 5 + 49 3.8264501 2 140 -0.2070065 6 + 50 3.8437253 2 141 0.2199367 6 + 51 3.8495070 2 142 1.4038279 6 + 52 4.6976077 2 143 1.4140982 6 + 53 4.7127313 2 144 1.5233758 6 + 54 9.0247638 2 145 4.6359430 6 + 55 11.2000505 2 146 4.6574687 6 + 56 11.2337509 2 147 5.2651012 6 + 57 11.2450173 2 148 13.3502905 6 + 58 13.1652210 2 149 13.3854049 6 + 59 13.1892585 2 150 15.7802604 6 + 60 27.7726176 2 151 48.6828280 6 + 61 57.0039485 2 152 148.8609417 6 + 62 57.0280695 2 153 207.4924878 6 + 63 81.0147676 2 154 207.5136727 6 + 64 228.0068899 2 155 455.1896633 6 + 65 234.7008065 2 156 -0.2092762 7 + 66 234.7144796 2 157 0.2242312 7 + 67 642.2519325 2 158 1.3948545 7 + 68 -1.0385333 3 159 1.4102529 7 + 69 -0.3065937 3 160 1.5357332 7 + 70 -0.1037943 3 161 4.6171097 7 + 71 0.1963573 3 162 4.6493998 7 + 72 0.2050791 3 163 5.2622054 7 + 73 0.5406494 3 164 13.3196430 7 + 74 1.4506180 3 165 13.3722263 7 + 75 1.4686543 3 166 15.7524972 7 + 76 2.6890068 3 167 48.6481575 7 + 77 3.8135621 3 168 148.8356182 7 + 78 3.8365146 3 169 207.4739539 7 + 79 3.8480605 3 170 207.5057279 7 + 80 4.6787779 3 171 455.1769362 7 + 81 4.7089452 3 172 0.2017792 8 + 82 9.0087401 3 173 1.4618546 8 + 83 11.1748714 3 174 3.8264501 8 + 84 11.2196912 3 175 3.8437253 8 + 85 11.2421991 3 176 4.6976077 8 + 86 13.1352648 3 177 11.2000505 8 + 87 13.1832428 3 178 11.2337509 8 + 88 27.7314314 3 179 13.1652210 8 + 89 56.9738029 3 180 57.0039485 8 + 90 57.0220388 3 181 234.7008065 8 + 91 80.9748263 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.0956920 1 92 227.9824560 3 + 2 -1.9910960 1 93 234.6847609 3 + 3 -0.3918511 1 94 234.7175533 3 + 4 -0.2082996 1 95 642.2396672 3 + 5 -0.1971852 1 96 -0.1999237 4 + 6 -0.0413661 1 97 0.2493335 4 + 7 0.2282832 1 98 1.4060883 4 + 8 0.2562507 1 99 1.4184845 4 + 9 1.2633120 1 100 1.5896366 4 + 10 1.3953688 1 101 4.6472256 4 + 11 1.4138170 1 102 4.6790256 4 + 12 1.4200457 1 103 5.3402855 4 + 13 1.5456561 1 104 13.3718264 4 + 14 1.6043103 1 105 13.4261355 4 + 15 4.6197203 1 106 15.8335404 4 + 16 4.6670499 1 107 48.7081437 4 + 17 4.6830318 1 108 148.8694840 4 + 18 5.2749905 1 109 207.4972500 4 + 19 5.3622007 1 110 207.5226421 4 + 20 6.0427714 1 111 455.1919065 4 + 21 13.3246611 1 112 -0.9972510 5 + 22 13.4057171 1 113 -0.3038719 5 + 23 13.4329560 1 114 -0.1008903 5 + 24 15.7628874 1 115 0.1966463 5 + 25 15.8572553 1 116 0.2073008 5 + 26 20.8434047 1 117 0.5498725 5 + 27 48.6536295 1 118 1.4530367 5 + 28 48.7262893 1 119 1.4870612 5 + 29 62.1289443 1 120 2.7043801 5 + 30 148.8376508 1 121 3.8143758 5 + 31 148.8800711 1 122 3.8417173 5 + 32 168.6807780 1 123 3.8554875 5 + 33 207.4750366 1 124 4.6850962 5 + 34 207.5131194 1 125 4.7548234 5 + 35 207.5258165 1 126 9.0244664 5 + 36 446.5080714 1 127 11.1775280 5 + 37 455.1775028 1 128 11.2366434 5 + 38 455.1967254 1 129 11.2663875 5 + 39 1566.8862403 1 130 13.1430979 5 + 40 -0.9153447 2 131 13.2374497 5 + 41 -0.2925386 2 132 27.7418627 5 + 42 -0.0887326 2 133 56.9780049 5 + 43 0.2032783 2 134 57.0506917 5 + 44 0.2086521 2 135 80.9797324 5 + 45 0.5863371 2 136 227.9824560 5 + 46 1.4742147 2 137 234.6847609 5 + 47 1.4913751 2 138 234.7175533 5 + 48 2.7711131 2 139 642.2396672 5 + 49 3.8297234 2 140 -0.1999237 6 + 50 3.8503157 2 141 0.2493335 6 + 51 3.8572135 2 142 1.4060883 6 + 52 4.7284905 2 143 1.4184845 6 + 53 4.7636591 2 144 1.5896366 6 + 54 9.1099852 2 145 4.6472256 6 + 55 11.2107203 2 146 4.6790256 6 + 56 11.2552185 2 147 5.3402855 6 + 57 11.2701145 2 148 13.3718264 6 + 58 13.2019123 2 149 13.4261355 6 + 59 13.2493406 2 150 15.8335404 6 + 60 27.8204859 2 151 48.7081437 6 + 61 57.0234244 2 152 148.8694840 6 + 62 57.0597835 2 153 207.4972500 6 + 63 81.0348038 2 154 207.5226421 6 + 64 228.0137294 2 155 455.1919065 6 + 65 234.7052477 2 156 -0.2082996 7 + 66 234.7216575 2 157 0.2282832 7 + 67 642.2538804 2 158 1.3953688 7 + 68 -0.9972510 3 159 1.4138170 7 + 69 -0.3038719 3 160 1.5456561 7 + 70 -0.1008903 3 161 4.6197203 7 + 71 0.1966463 3 162 4.6670499 7 + 72 0.2073008 3 163 5.2749905 7 + 73 0.5498725 3 164 13.3246611 7 + 74 1.4530367 3 165 13.4057171 7 + 75 1.4870612 3 166 15.7628874 7 + 76 2.7043801 3 167 48.6536295 7 + 77 3.8143758 3 168 148.8376508 7 + 78 3.8417173 3 169 207.4750366 7 + 79 3.8554875 3 170 207.5131194 7 + 80 4.6850962 3 171 455.1775028 7 + 81 4.7548234 3 172 0.2032783 8 + 82 9.0244664 3 173 1.4742147 8 + 83 11.1775280 3 174 3.8297234 8 + 84 11.2366434 3 175 3.8503157 8 + 85 11.2663875 3 176 4.7284905 8 + 86 13.1430979 3 177 11.2107203 8 + 87 13.2374497 3 178 11.2552185 8 + 88 27.7418627 3 179 13.2019123 8 + 89 56.9780049 3 180 57.0234244 8 + 90 57.0506917 3 181 234.7052477 8 + 91 80.9797324 3 +------------------------------------------------------------------------ + -17.1400015915311 -2.15297916034231 -1.75577040649040 + -0.398610551489247 -0.209276227320358 -0.206124446734432 + -5.088144636927557E-002 0.218780286365441 0.224231179401423 + 1.23421811554616 1.39485445409653 1.41025289531355 + 1.41537669451630 1.52000895542309 1.53573322634426 + 4.61710974818923 4.64939983317099 4.66015674399197 + 5.26220544430157 5.26612910933510 6.00559926714404 + 13.3196429738880 13.3722263157181 13.3898005282599 + 15.7524972259410 15.7895792225132 20.8181760908642 + 48.6481574957087 48.6943707169210 62.1170080125762 + 148.835618223268 148.869366272434 168.676083264463 + 207.473953909438 207.505727906523 207.516321011832 + 446.506501228283 455.176936218437 455.193919729519 + 1566.88569223001 -0.316692190609440 -0.114356194269646 + 0.201779238800215 0.206186891136549 0.509843595533554 + 1.46185458982096 1.47092908281944 2.66618060579880 + 3.82645013775192 3.84372526096641 3.84950701367095 + 4.69760768636280 4.71273132477024 9.02476380837406 + 11.2000504850149 11.2337509232275 11.2450172597156 + 13.1652209950794 13.1892585135469 27.7726176047512 + 57.0039484659477 57.0280694724861 81.0147676299717 + 228.006889870251 234.700806539458 234.714479563639 + 642.251932477244 -1.03853331630038 -0.306593702682258 + -0.103794330191298 0.196357330105133 0.205079089719832 + 0.540649439223124 1.45061798467128 1.46865433479708 + 2.68900683929446 3.81356209811324 3.83651455719539 + 3.84806047261819 4.67877791477965 4.70894516412334 + 9.00874010905436 11.1748714234287 11.2196911557218 + 11.2421991282468 13.1352648295811 13.1832428102946 + 27.7314313613289 56.9738028925103 57.0220388448893 + 80.9748263128003 227.980653136499 234.683732690439 + 234.711060116220 642.239128339689 -0.207006547413533 + 0.219936683631830 1.40382794853140 1.41409819429026 + 1.52337583943537 4.63594297451401 4.65746870206547 + 5.26510122752731 13.3502904770278 13.3854048983956 + 15.7802603634089 48.6828279748652 148.860941666969 + 207.492487771620 207.513672652379 455.189663343572 + -1.03853331630035 -0.306593702682249 -0.103794330191300 + 0.196357330105135 0.205079089719832 0.540649439223171 + 1.45061798467128 1.46865433479709 2.68900683929447 + 3.81356209811326 3.83651455719538 3.84806047261821 + 4.67877791477965 4.70894516412333 9.00874010905246 + 11.1748714234286 11.2196911557218 11.2421991282469 + 13.1352648295812 13.1832428102947 27.7314313613278 + 56.9738028925102 57.0220388448891 80.9748263128030 + 227.980653136500 234.683732690440 234.711060116222 + 642.239128339691 -0.207006547413532 0.219936683631838 + 1.40382794853141 1.41409819429031 1.52337583943543 + 4.63594297451402 4.65746870206548 5.26510122752732 + 13.3502904770278 13.3854048983956 15.7802603634089 + 48.6828279748654 148.860941666969 207.492487771621 + 207.513672652379 455.189663343572 -0.209276227320335 + 0.224231179401445 1.39485445409654 1.41025289531356 + 1.53573322634426 4.61710974818922 4.64939983317097 + 5.26220544430157 13.3196429738880 13.3722263157181 + 15.7524972259411 48.6481574957083 148.835618223269 + 207.473953909438 207.505727906524 455.176936218435 + 0.201779238800207 1.46185458982098 3.82645013775190 + 3.84372526096643 4.69760768636288 11.2000504850149 + 11.2337509232276 13.1652209950794 57.0039484659473 + 234.700806539457 + -17.0956920367278 -1.99109598257723 -0.391851121121900 + -0.208299623052804 -0.197185166519526 -4.136608530855831E-002 + 0.228283167425073 0.256250683920251 1.26331204848848 + 1.39536875893994 1.41381695405735 1.42004570462531 + 1.54565609842018 1.60431029661022 4.61972034539609 + 4.66704990815207 4.68303175072187 5.27499045155034 + 5.36220069597705 6.04277139194615 13.3246611202571 + 13.4057171024440 13.4329559653462 15.7628874474985 + 15.8572553457479 20.8434047378052 48.6536295491240 + 48.7262892574019 62.1289443019589 148.837650843280 + 148.880071101810 168.680778044343 207.475036615459 + 207.513119432390 207.525816544341 446.508071359810 + 455.177502835039 455.196725399544 1566.88624026976 + -0.915344695510107 -0.292538643871385 -8.873258059790722E-002 + 0.203278266594929 0.208652055646445 0.586337061117019 + 1.47421468787209 1.49137512196181 2.77111309744398 + 3.82972341660957 3.85031568742563 3.85721354398589 + 4.72849052700484 4.76365907355506 9.10998518118230 + 11.2107202553564 11.2552185013748 11.2701144575658 + 13.2019123309056 13.2493405973098 27.8204859178465 + 57.0234244105496 57.0597834953169 81.0348037673233 + 228.013729435707 234.705247677325 234.721657540622 + 642.253880386239 -0.997251023842267 -0.303871937727222 + -0.100890303651706 0.196646298679567 0.207300801175296 + 0.549872471708559 1.45303667170254 1.48706120564875 + 2.70438006844820 3.81437579871300 3.84171731568702 + 3.85548746742699 4.68509618028003 4.75482335237377 + 9.02446639229057 11.1775279649148 11.2366433530524 + 11.2663874546539 13.1430978620702 13.2374497308785 + 27.7418627117791 56.9780049300113 57.0506917168032 + 80.9797324466467 227.982455954407 234.684760865197 + 234.717553323227 642.239667210888 -0.199923656496766 + 0.249333479148111 1.40608829412660 1.41848453733894 + 1.58963661674560 4.64722561729518 4.67902555423873 + 5.34028547659732 13.3718264301217 13.4261354787704 + 15.8335403593991 48.7081437129373 148.869484013664 + 207.497250039843 207.522642133135 455.191906512479 + -0.997251023842221 -0.303871937727218 -0.100890303651713 + 0.196646298679568 0.207300801175296 0.549872471708638 + 1.45303667170253 1.48706120564876 2.70438006844820 + 3.81437579871301 3.84171731568700 3.85548746742702 + 4.68509618028002 4.75482335237372 9.02446639229171 + 11.1775279649147 11.2366433530524 11.2663874546540 + 13.1430978620703 13.2374497308786 27.7418627117823 + 56.9780049300110 57.0506917168030 80.9797324466511 + 227.982455954409 234.684760865199 234.717553323228 + 642.239667210889 -0.199923656496781 0.249333479148093 + 1.40608829412661 1.41848453733893 1.58963661674565 + 4.64722561729519 4.67902555423874 5.34028547659734 + 13.3718264301217 13.4261354787704 15.8335403593993 + 48.7081437129374 148.869484013663 207.497250039844 + 207.522642133135 455.191906512479 -0.208299623052802 + 0.228283167425084 1.39536875893996 1.41381695405736 + 1.54565609842020 4.61972034539607 4.66704990815204 + 5.27499045155038 13.3246611202571 13.4057171024440 + 15.7628874474985 48.6536295491235 148.837650843281 + 207.475036615458 207.513119432391 455.177502835037 + 0.203278266594927 1.47421468787212 3.82972341660956 + 3.85031568742564 4.72849052700489 11.2107202553564 + 11.2552185013749 13.2019123309056 57.0234244105491 + 234.705247677324 + @CHECKOUT-I, Total execution time (CPU/WALL): 37.27/ 334.08 seconds. +--executable xvtran finished with status 0 in 334.13 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16004481 + PPPH 1090997 + PPHH 19822 + PHPH 13534 + PHHH 586 + HHHH 13 + + TOTAL 17129433 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16366992 + PPPH 745704 + PPHH 9357 + PHPH 7152 + PHHH 222 + HHHH 6 + + TOTAL 17129433 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 32353160 + PPPH1H 1103852 + PPPH2H 737336 + PPHH 26538 + PHPH1P 7068 + PHPH2P 13720 + PHHH1P 303 + PHHH2P 408 + HHHH 12 + + TOTAL 34242397 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815751299989 a.u. + E2(AA) = -0.007246637414 a.u. + E2(BB) = -0.001191357600 a.u. + E2(AB) = -0.109333742129 a.u. + E2(SINGLE) = -0.003561068487 a.u. + E2(TOT) = -0.117771737143 a.u. + Total MP2 energy = -52.937084105619 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 100 68]-0.01028 [ 3 2 144 112]-0.01028 [ 3 2 141 112] 0.01005 +[ 3 2 97 68] 0.01005 [ 3 2 45 10] 0.00573 [ 3 2 96 68]-0.00572 +[ 3 2 140 112]-0.00572 [ 3 2 48 10]-0.00504 [ 3 2 103 68] 0.00475 +[ 3 2 147 112] 0.00475 [ 3 2 45 7]-0.00465 [ 3 2 45 4]-0.00442 +[ 3 2 41 10] 0.00352 [ 3 2 48 7] 0.00348 [ 3 2 42 10] 0.00339 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6288 symmetry allowed elements): 0.0301481162. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00195 [ 2 1 82 68] 0.00195 [ 2 1 54 40] 0.00191 +[ 2 1 76 68]-0.00149 [ 2 1 120 112]-0.00149 [ 2 1 48 40]-0.00146 +[ 2 1 88 68]-0.00103 [ 2 1 132 112]-0.00103 [ 2 1 60 40]-0.00100 +[ 2 1 54 45] 0.00091 [ 2 1 126 117] 0.00088 [ 2 1 82 73] 0.00088 +[ 2 1 54 48]-0.00079 [ 2 1 126 120]-0.00078 [ 2 1 82 76]-0.00078 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0060279918. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 68 68]-0.07169 [ 2 2 112 112]-0.07169 [ 3 2 14 40]-0.02199 +[ 3 2 8 40] 0.02076 [ 3 2 100 68]-0.01988 [ 3 2 144 112]-0.01988 +[ 3 2 141 112] 0.01870 [ 3 2 97 68] 0.01870 [ 3 2 6 40]-0.01159 +[ 3 2 96 68]-0.01039 [ 3 2 140 112]-0.01039 [ 2 2 112 113]-0.01029 +[ 2 2 68 69]-0.01029 [ 3 2 45 9] 0.00974 [ 3 2 20 40] 0.00973 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 26538 symmetry allowed elements): 0.1350246176. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.55/ 43.11 seconds. +--executable xintprc finished with status 0 in 43.23 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.121374875198 a.u. + The total correlation energy is -0.135885797185 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.29576826E-01. + Largest element of DIIS residual : -0.29576826E-01. + The total correlation energy is -0.141427521727 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15284319E-01. + Largest element of DIIS residual : -0.27705826E-02. + The total correlation energy is -0.146055380751 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.13682181E-02. + Largest element of DIIS residual : -0.26118829E-03. + The total correlation energy is -0.146338807540 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.22281234E-03. + Largest element of DIIS residual : -0.77415774E-04. + The total correlation energy is -0.146388181798 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.32676012E-04. + Largest element of DIIS residual : 0.17711850E-04. + The total correlation energy is -0.146380279543 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.76776396E-05. + Largest element of DIIS residual : 0.41961686E-05. + The total correlation energy is -0.146380744465 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.19001005E-05. + Largest element of DIIS residual : 0.68736817E-06. + The total correlation energy is -0.146380713382 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.33119922E-06. + Largest element of DIIS residual : 0.11346537E-06. + The total correlation energy is -0.146380694857 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.53869827E-07. + Largest element of DIIS residual : 0.22234820E-07. + The total correlation energy is -0.146380687313 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.82888071E-08. + Largest element of DIIS residual : -0.55599087E-08. + The total correlation energy is -0.146380686183 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.23668365E-08. + Largest element of DIIS residual : -0.14153695E-08. + The total correlation energy is -0.146380686258 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.59457707E-09. + Largest element of DIIS residual : 0.24363179E-09. + The total correlation energy is -0.146380686398 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11700338E-09. + Largest element of DIIS residual : -0.53329298E-10. + The total correlation energy is -0.146380686427 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.22600172E-10. + Largest element of DIIS residual : -0.15290273E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.146380686432 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 4 ] 0.01189 [ 2 7 ] 0.01080 [ 2 14 ] 0.01033 +[ 2 8 ]-0.00980 [ 2 10 ]-0.00901 [ 2 6 ] 0.00549 +[ 2 20 ]-0.00453 [ 3 45 ] 0.00227 [ 3 41 ] 0.00183 +[ 3 42 ] 0.00166 [ 2 21 ] 0.00119 [ 3 48 ]-0.00095 +[ 1 20 ]-0.00089 [ 1 10 ]-0.00079 [ 1 21 ] 0.00068 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 101 symmetry allowed elements): 0.0246904826. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 141 112] 0.00986 [ 3 2 97 68] 0.00986 [ 3 2 100 68]-0.00943 +[ 3 2 144 112]-0.00943 [ 3 2 45 10] 0.00695 [ 3 2 48 10]-0.00587 +[ 3 2 96 68]-0.00580 [ 3 2 140 112]-0.00580 [ 3 2 45 7]-0.00563 +[ 3 2 45 4]-0.00532 [ 3 2 41 10] 0.00435 [ 3 2 42 10] 0.00417 +[ 3 2 48 7] 0.00408 [ 3 2 103 68] 0.00403 [ 3 2 147 112] 0.00403 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6288 symmetry allowed elements): 0.0307645221. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01997 [ 2 14 ]-0.01986 [ 2 5 ]-0.01102 +[ 2 19 ] 0.00785 [ 1 19 ] 0.00089 [ 2 3 ]-0.00089 +[ 2 25 ]-0.00087 [ 1 14 ]-0.00074 [ 1 25 ]-0.00058 +[ 1 8 ] 0.00038 [ 2 6 ]-0.00038 [ 2 17 ]-0.00037 +[ 2 9 ]-0.00035 [ 2 20 ] 0.00034 [ 1 9 ] 0.00030 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 74 symmetry allowed elements): 0.0313156018. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 54 40] 0.00189 [ 2 1 126 112] 0.00177 [ 2 1 82 68] 0.00177 +[ 2 1 48 40]-0.00143 [ 2 1 76 68]-0.00124 [ 2 1 120 112]-0.00124 +[ 2 1 60 40]-0.00100 [ 2 1 88 68]-0.00098 [ 2 1 132 112]-0.00098 +[ 2 1 54 45] 0.00091 [ 2 1 126 117] 0.00089 [ 2 1 82 73] 0.00089 +[ 2 1 82 76]-0.00081 [ 2 1 126 120]-0.00081 [ 2 1 54 48]-0.00079 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0057482761. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 68 68]-0.13305 [ 2 2 112 112]-0.13305 [ 3 2 8 40] 0.02891 +[ 3 2 14 40]-0.02808 [ 3 2 141 112] 0.02545 [ 3 2 97 68] 0.02545 +[ 3 2 100 68]-0.02497 [ 3 2 144 112]-0.02497 [ 2 2 68 69]-0.01789 +[ 2 2 112 113]-0.01789 [ 2 2 69 68]-0.01697 [ 2 2 113 112]-0.01697 +[ 3 2 6 40]-0.01691 [ 3 2 68 100]-0.01609 [ 3 2 112 144]-0.01609 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 26538 symmetry allowed elements): 0.2202831973. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.121374875198 -52.937126175186 DIIS + 1 -0.135885797185 -52.951637097173 DIIS + 2 -0.141427521727 -52.957178821716 DIIS + 3 -0.146055380751 -52.961806680740 DIIS + 4 -0.146338807540 -52.962090107528 DIIS + 5 -0.146388181798 -52.962139481787 DIIS + 6 -0.146380279543 -52.962131579531 DIIS + 7 -0.146380744465 -52.962132044454 DIIS + 8 -0.146380713382 -52.962132013371 DIIS + 9 -0.146380694857 -52.962131994846 DIIS + 10 -0.146380687313 -52.962131987302 DIIS + 11 -0.146380686183 -52.962131986172 DIIS + 12 -0.146380686258 -52.962131986246 DIIS + 13 -0.146380686398 -52.962131986387 DIIS + 14 -0.146380686432 -52.962131986421 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028419832764 + @TRPS2-I, E4ST B 0.000003267848332 + E(CCSD) = -52.962131986421 + E(CCSD(T)) = -52.963955814775 + @CHECKOUT-I, Total execution time (CPU/WALL): 22.33/ 5.62 seconds. +--executable xvcc finished with status 0 in 5.67 seconds (walltime). + The final electronic energy is -52.963955814775041 a.u. + This computation required 421.34 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDT.txt new file mode 100644 index 0000000..a9bd725 --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDT.txt @@ -0,0 +1,2179 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra367 + Sun 24 Mar 2024 01:41:28 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV6Z-EMOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 279 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 1.03 seconds. +--executable xjoda finished with status 0 in 1.15 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 22 13 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 246.262000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.187000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 62.6260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.5810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.9260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 16 12 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.14800000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.969600000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.439900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.197800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.603000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 270.142000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 123.465000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 56.4280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 25.7900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.7870000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 10 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 199.920000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 87.1110000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 37.9570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.5390000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 105.346000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.5300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 13.3700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 67.1880000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 52.0500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 1.1714440624 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 2 + : 3.7623155081 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : P + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 9.9907394657 + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.20/ 0.20 SECONDS. + @TWOEL-I, 1840768 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17046861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 9616124 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 42389562 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 70893315. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 270.50/ 270.84 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 270.74/ 271.78 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 271.86 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.08 seconds. +--executable xvmol2ja finished with status 0 in 0.22 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 279 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 59 + 2 40 + 3 40 + 4 28 + 5 40 + 6 28 + 7 28 + 8 16 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 5506270 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 42 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.033941274274049 0.9411126112D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774578517521142 0.4855312368D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.815020045399990 0.4961339209D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815815924415517 0.8647510569D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815840603213395 0.2391070061D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815841126734696 0.3600592085D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815841134694821 0.3338594038D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815841134816758 0.7428583159D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815841134818903 0.1152075391D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815841134818612 0.6112255217D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815841134818250 0.3390340730D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815841134818520 0.3920545000D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.815841134818569 0.2447593517D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1399412207 -466.4015120110 Ag Ag (1) + 2 2 -2.1529677432 -58.5852307080 Ag Ag (1) + 3 60 -1.7557474672 -47.7763174824 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 100 -1.0384932289 -28.2588374089 u B3u (3) + 5 168 -1.0384932289 -28.2588374089 u B1u (5) + 6 3 -0.3987130036 -10.8495324088 Ag Ag (1) + 7 61 -0.3168545051 -8.6220494205 Au B2u (2) + 8 169 -0.3067356632 -8.3467017345 u B1u (5) + 9 101 -0.3067356632 -8.3467017345 u B3u (3) + 10 236 -0.2156129205 -5.8671258451 g B2g (7) + 11 4 -0.2156129205 -5.8671258451 g Ag (1) + 12 140 -0.2133796697 -5.8063560021 g B1g (4) + 13 208 -0.2133796697 -5.8063560021 g B3g (6) + 14 5 -0.2125286003 -5.7831972253 Ag Ag (1) + 15 62 -0.1383569492 -3.7648839915 Au B2u (2) + 16 170 -0.1311220014 -3.5680110512 u B1u (5) + 17 102 -0.1311220014 -3.5680110512 u B3u (3) + 18 6 -0.1029419399 -2.8011925956 Ag Ag (1) + 19 171 0.0929742520 2.5299580171 u B1u (5) + 20 103 0.0929742520 2.5299580171 u B3u (3) + 21 264 0.0971166716 2.6426789860 u Au (8) + 22 63 0.0971166716 2.6426789860 u B2u (2) + 23 104 0.0996321074 2.7111274746 u B3u (3) + 24 172 0.0996321074 2.7111274746 u B1u (5) + 25 64 0.1004764653 2.7341036206 Au B2u (2) + 26 7 0.1413555817 3.8464809301 Ag Ag (1) + 27 209 0.1420590236 3.8656225577 g B3g (6) + 28 141 0.1420590236 3.8656225577 g B1g (4) + 29 237 0.1446837279 3.9370443909 g B2g (7) + 30 8 0.1446837279 3.9370443909 g Ag (1) + 31 65 0.2568622040 6.9895759131 Au B2u (2) + 32 173 0.2789651029 7.5910263715 u B1u (5) + 33 105 0.2789651029 7.5910263715 u B3u (3) + 34 9 0.7423195777 20.1995426341 Ag Ag (1) + 35 10 0.9579260580 26.0664932323 g Ag (1) + 36 238 0.9579260580 26.0664932323 g B2g (7) + 37 142 0.9644847952 26.2449655462 g B1g (4) + 38 210 0.9644847952 26.2449655462 g B3g (6) + 39 11 0.9691900742 26.3730026957 g Ag (1) + 40 239 0.9691900742 26.3730026957 g B2g (7) + 41 143 0.9720154714 26.4498856638 g B1g (4) + 42 211 0.9720154714 26.4498856638 g B3g (6) + 43 12 0.9729570503 26.4755073272 Ag Ag (1) + 44 174 1.0348436039 28.1595260645 u B1u (5) + 45 106 1.0348436039 28.1595260645 u B3u (3) + 46 265 1.0441756164 28.4134630336 u Au (8) + 47 66 1.0441756164 28.4134630336 u B2u (2) + 48 175 1.0497916405 28.5662828206 u B1u (5) + 49 107 1.0497916405 28.5662828206 u B3u (3) + 50 67 1.0516687012 28.6173602387 Au B2u (2) + 51 13 1.1212482384 30.5107157014 Ag Ag (1) + 52 212 1.1242561828 30.5925660307 g B3g (6) + 53 144 1.1242561828 30.5925660307 g B1g (4) + 54 14 1.1344493221 30.8699354509 g Ag (1) + 55 240 1.1344493221 30.8699354509 g B2g (7) + 56 68 1.5176086687 41.2962313348 Au B2u (2) + 57 108 1.5437611396 42.0078762476 u B3u (3) + 58 176 1.5437611396 42.0078762477 u B1u (5) + 59 109 2.6432755471 71.9271843453 u B3u (3) + 60 177 2.6432755471 71.9271843453 u B1u (5) + 61 69 2.6523351149 72.1737077162 B2u (2) + 62 266 2.6523351149 72.1737077162 Au (8) + 63 110 2.6594119907 72.3662792974 u B3u (3) + 64 178 2.6594119907 72.3662792974 u B1u (5) + 65 267 2.6644834659 72.5042811533 u Au (8) + 66 70 2.6644834659 72.5042811533 u B2u (2) + 67 111 2.6675330351 72.5872641504 u B3u (3) + 68 179 2.6675330351 72.5872641504 u B1u (5) + 69 71 2.6685506780 72.6149556216 Au B2u (2) + 70 180 3.2241897674 87.7346639162 u B1u (5) + 71 112 3.2241897674 87.7346639162 u B3u (3) + 72 268 3.2392349670 88.1440646103 u Au (8) + 73 72 3.2392349670 88.1440646103 u B2u (2) + 74 181 3.2482597507 88.3896414595 u B1u (5) + 75 113 3.2482597507 88.3896414595 u B3u (3) + 76 73 3.2512690437 88.4715284846 Au B2u (2) + 77 15 3.4021336831 92.5767640285 g Ag (1) + 78 241 3.4021336831 92.5767640285 g B2g (7) + 79 213 3.4172840394 92.9890261834 g B3g (6) + 80 145 3.4172840394 92.9890261834 g B1g (4) + 81 16 3.4280538907 93.2820887354 g Ag (1) + 82 242 3.4280538907 93.2820887354 g B2g (7) + 83 214 3.4344754558 93.4568284050 g B3g (6) + 84 146 3.4344754558 93.4568284050 g B1g (4) + 85 17 3.4366053473 93.5147856989 Ag Ag (1) + 86 18 3.5259203402 95.9451702141 Ag Ag (1) + 87 215 3.6520472202 99.3772571043 g B3g (6) + 88 147 3.6520472202 99.3772571043 g B1g (4) + 89 19 3.6522009703 99.3814408570 Ag Ag (1) + 90 20 3.6539489414 99.4290055671 g Ag (1) + 91 243 3.6539489414 99.4290055671 g B2g (7) + 92 74 4.8561068921 132.1413864734 Au B2u (2) + 93 114 4.8562070338 132.1441114659 u B3u (3) + 94 182 4.8562070338 132.1441114659 u B1u (5) + 95 244 6.2381997893 169.7500461914 XXXX XXXX (7) + 96 21 6.2381997893 169.7500461914 XXXX XXXX (1) + 97 148 6.2513223699 170.1071297648 XXXX XXXX (4) + 98 216 6.2513223699 170.1071297648 XXXX XXXX (6) + 99 245 6.2620960408 170.4002962538 g B2g (7) + 100 22 6.2620960408 170.4002962538 g Ag (1) + 101 149 6.2704988094 170.6289472115 g B1g (4) + 102 217 6.2704988094 170.6289472115 g B3g (6) + 103 246 6.2765133324 170.7926107025 g B2g (7) + 104 23 6.2765133324 170.7926107025 g Ag (1) + 105 218 6.2801270910 170.8909460733 g B3g (6) + 106 150 6.2801270910 170.8909460733 g B1g (4) + 107 24 6.2813325207 170.9237474828 Ag Ag (1) + 108 115 7.2962039828 198.5398039394 u B3u (3) + 109 183 7.2962039828 198.5398039394 u B1u (5) + 110 75 7.3153029646 199.0595136577 B2u (2) + 111 269 7.3153029646 199.0595136577 Au (8) + 112 116 7.3302114164 199.4651932552 u B3u (3) + 113 184 7.3302114164 199.4651932552 u B1u (5) + 114 76 7.3408892156 199.7557509417 u B2u (2) + 115 270 7.3408892156 199.7557509417 u Au (8) + 116 185 7.3473074971 199.9304012601 u B1u (5) + 117 117 7.3473074971 199.9304012601 u B3u (3) + 118 77 7.3494488618 199.9886707571 Au B2u (2) + 119 118 8.0933363160 220.2308774789 u B3u (3) + 120 186 8.0933363160 220.2308774789 u B1u (5) + 121 271 8.1186024386 220.9184036280 u Au (8) + 122 78 8.1186024386 220.9184036280 u B2u (2) + 123 187 8.1337725006 221.3312020009 u B1u (5) + 124 119 8.1337725006 221.3312020009 u B3u (3) + 125 79 8.1388317923 221.4688723273 Au B2u (2) + 126 247 8.9927187127 244.7043167007 g B2g (7) + 127 25 8.9927187127 244.7043167007 g Ag (1) + 128 151 9.0188964580 245.4166493644 g B1g (4) + 129 219 9.0188964580 245.4166493644 g B3g (6) + 130 26 9.0375510523 245.9242666815 g Ag (1) + 131 248 9.0375510523 245.9242666815 g B2g (7) + 132 220 9.0487242878 246.2283058751 g B3g (6) + 133 152 9.0487242878 246.2283058751 g B1g (4) + 134 27 9.0524452912 246.3295595270 Ag Ag (1) + 135 249 9.9094496837 269.6498346263 g B2g (7) + 136 28 9.9094496837 269.6498346263 g Ag (1) + 137 221 9.9307226945 270.2287026801 g B3g (6) + 138 153 9.9307226945 270.2287026801 g B1g (4) + 139 29 9.9379138668 270.4243844265 Ag Ag (1) + 140 30 11.7373914885 319.3906599087 Ag Ag (1) + 141 120 13.2253849226 359.8810197406 u B3u (3) + 142 188 13.2253849226 359.8810197406 u B1u (5) + 143 80 13.2588773929 360.7923961923 Au B2u (2) + 144 31 16.0732481738 437.3753185404 XXXX XXXX (1) + 145 250 16.0732481738 437.3753185404 XXXX XXXX (7) + 146 222 16.0975791043 438.0373968188 XXXX XXXX (6) + 147 154 16.0975791043 438.0373968188 XXXX XXXX (4) + 148 251 16.1175400051 438.5805605427 g B2g (7) + 149 32 16.1175400051 438.5805605427 g Ag (1) + 150 223 16.1330988084 439.0039371052 g B3g (6) + 151 155 16.1330988084 439.0039371052 g B1g (4) + 152 252 16.1442303542 439.3068418670 g B2g (7) + 153 33 16.1442303542 439.3068418670 g Ag (1) + 154 224 16.1509165519 439.4887825548 g B3g (6) + 155 156 16.1509165519 439.4887825548 g B1g (4) + 156 34 16.1531464986 439.5494624888 Ag Ag (1) + 157 189 18.8945828978 514.1477394139 u B1u (5) + 158 121 18.8945828978 514.1477394139 u B3u (3) + 159 272 18.9252758618 514.9829374263 Au (8) + 160 81 18.9252758618 514.9829374263 B2u (2) + 161 122 18.9491477411 515.6325242861 u B3u (3) + 162 190 18.9491477411 515.6325242861 u B1u (5) + 163 82 18.9662053708 516.0966859871 u B2u (2) + 164 273 18.9662053708 516.0966859871 u Au (8) + 165 191 18.9764438996 516.3752905213 u B1u (5) + 166 123 18.9764438996 516.3752905213 u B3u (3) + 167 83 18.9798575231 516.4681799389 Au B2u (2) + 168 192 19.2884594370 524.8656649361 u B1u (5) + 169 124 19.2884594370 524.8656649361 u B3u (3) + 170 274 19.3238349060 525.8282803865 u Au (8) + 171 84 19.3238349060 525.8282803865 u B2u (2) + 172 193 19.3451027548 526.4070079739 u B1u (5) + 173 125 19.3451027548 526.4070079740 u B3u (3) + 174 85 19.3521992866 526.6001144207 Au B2u (2) + 175 35 22.4854210100 611.8594120146 g Ag (1) + 176 253 22.4854210100 611.8594120146 g B2g (7) + 177 157 22.5204399112 612.8123247606 g B1g (4) + 178 225 22.5204399112 612.8123247606 g B3g (6) + 179 36 22.5454814103 613.4937385926 g Ag (1) + 180 254 22.5454814103 613.4937385926 g B2g (7) + 181 158 22.5605174585 613.9028902648 g B1g (4) + 182 226 22.5605174585 613.9028902648 g B3g (6) + 183 37 22.5655313297 614.0393246366 Ag Ag (1) + 184 255 25.3929889478 690.9783579301 g B2g (7) + 185 38 25.3929889478 690.9783579301 g Ag (1) + 186 159 25.4312993159 692.0208360459 g B1g (4) + 187 227 25.4312993159 692.0208360459 g B3g (6) + 188 39 25.4441033188 692.3692506758 Ag Ag (1) + 189 40 33.3773482005 908.2438187582 Ag Ag (1) + 190 126 34.4380529025 937.1070610801 u B3u (3) + 191 194 34.4380529025 937.1070610801 u B1u (5) + 192 86 34.4877518397 938.4594379153 Au B2u (2) + 193 195 57.5725923359 1566.6298833831 u B1u (5) + 194 127 57.5725923359 1566.6298833831 u B3u (3) + 195 275 57.6067222981 1567.5586068714 u Au (8) + 196 87 57.6067222981 1567.5586068714 u B2u (2) + 197 196 57.6272045835 1568.1159581918 u B1u (5) + 198 128 57.6272045835 1568.1159581918 u B3u (3) + 199 88 57.6340327432 1568.3017618646 Au B2u (2) + 200 256 64.5104301676 1755.4180485896 g B2g (7) + 201 41 64.5104301676 1755.4180485896 g Ag (1) + 202 160 64.5493854699 1756.4780762560 g B1g (4) + 203 228 64.5493854699 1756.4780762560 g B3g (6) + 204 42 64.5623681026 1756.8313516509 Ag Ag (1) + 205 43 84.2878234781 2293.5882806152 Ag Ag (1) + 206 129 85.9819737871 2339.6884542083 u B3u (3) + 207 197 85.9819737871 2339.6884542083 u B1u (5) + 208 89 86.0283482855 2340.9503684668 Au B2u (2) + 209 257 101.5559404901 2763.4776332234 g B2g (7) + 210 44 101.5559404901 2763.4776332234 g Ag (1) + 211 161 101.5837583455 2764.2345955511 g B1g (4) + 212 229 101.5837583455 2764.2345955511 g B3g (6) + 213 45 101.6036350754 2764.7754688690 g Ag (1) + 214 258 101.6036350754 2764.7754688691 g B2g (7) + 215 162 101.6155638481 2765.1000672766 g B1g (4) + 216 230 101.6155638481 2765.1000672766 g B3g (6) + 217 46 101.6195405616 2765.2082791527 Ag Ag (1) + 218 259 160.2452004340 4360.4935870193 g B2g (7) + 219 47 160.2452004340 4360.4935870194 g Ag (1) + 220 163 160.2746263705 4361.2943074601 g B1g (4) + 221 231 160.2746263705 4361.2943074602 g B3g (6) + 222 48 160.2844276518 4361.5610138828 Ag Ag (1) + 223 130 175.1425678375 4765.8715630862 u B3u (3) + 224 198 175.1425678375 4765.8715630862 u B1u (5) + 225 90 175.1657629378 4766.5027338537 u B2u (2) + 226 276 175.1657629378 4766.5027338537 u Au (8) + 227 199 175.1796776992 4766.8813737613 u B1u (5) + 228 131 175.1796776992 4766.8813737613 u B3u (3) + 229 91 175.1843155753 4767.0075767871 Au B2u (2) + 230 49 195.5819407237 5322.0551751490 Ag Ag (1) + 231 200 206.0015326653 5605.5866863442 u B1u (5) + 232 132 206.0015326653 5605.5866863442 u B3u (3) + 233 92 206.0352304089 5606.5036485639 Au B2u (2) + 234 201 319.1007628422 8683.1732009322 u B1u (5) + 235 133 319.1007628422 8683.1732009322 u B3u (3) + 236 277 319.1168642535 8683.6113426086 Au (8) + 237 93 319.1168642535 8683.6113426087 B2u (2) + 238 202 319.1293886233 8683.9521480372 u B1u (5) + 239 134 319.1293886233 8683.9521480372 u B3u (3) + 240 94 319.1383351643 8684.1955957940 u B2u (2) + 241 278 319.1383351643 8684.1955957940 u Au (8) + 242 135 319.1437033140 8684.3416705722 u B3u (3) + 243 203 319.1437033140 8684.3416705722 u B1u (5) + 244 95 319.1454927347 8684.3903631856 Au B2u (2) + 245 50 372.9134367967 10147.4905036869 g Ag (1) + 246 260 372.9134367967 10147.4905036869 g B2g (7) + 247 232 372.9277342796 10147.8795579763 g B3g (6) + 248 164 372.9277342796 10147.8795579763 g B1g (4) + 249 51 372.9379470900 10148.1574626762 g Ag (1) + 250 261 372.9379470900 10148.1574626762 g B2g (7) + 251 165 372.9440749057 10148.3242090185 g B1g (4) + 252 233 372.9440749057 10148.3242090185 g B3g (6) + 253 52 372.9461175326 10148.3797917206 Ag Ag (1) + 254 53 392.2289029197 10673.0910579095 g Ag (1) + 255 262 392.2289029197 10673.0910579097 g B2g (7) + 256 166 392.2469135394 10673.5811517859 g B1g (4) + 257 234 392.2469135394 10673.5811517859 g B3g (6) + 258 54 392.2529132149 10673.7444112585 Ag Ag (1) + 259 55 436.7115130526 11883.5244168673 Ag Ag (1) + 260 204 487.8124458563 13274.0514914883 u B1u (5) + 261 136 487.8124458563 13274.0514914884 u B3u (3) + 262 96 487.8327051146 13274.6027739318 Au B2u (2) + 263 137 530.2509810580 14428.8627437942 u B3u (3) + 264 205 530.2509810580 14428.8627437942 u B1u (5) + 265 279 530.2623739504 14429.1727601581 u Au (8) + 266 97 530.2623739504 14429.1727601583 u B2u (2) + 267 206 530.2692109175 14429.3588034924 u B1u (5) + 268 138 530.2692109175 14429.3588034925 u B3u (3) + 269 98 530.2714901125 14429.4208235419 Au B2u (2) + 270 56 981.0452661939 26695.5988711584 Ag Ag (1) + 271 263 982.6207153913 26738.4690232962 g B2g (7) + 272 57 982.6207153914 26738.4690232964 g Ag (1) + 273 167 982.6294784622 26738.7074785773 g B1g (4) + 274 235 982.6294784622 26738.7074785773 g B3g (6) + 275 58 982.6324357645 26738.7879508625 Ag Ag (1) + 276 139 1179.6236690749 32099.1919269110 u B3u (3) + 277 207 1179.6236690749 32099.1919269110 u B1u (5) + 278 99 1179.6334833222 32099.4589861571 Au B2u (2) + 279 59 3154.3445870281 85834.0799333349 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0956299046 -465.1957397998 Ag Ag (1) + 2 2 -1.9910753898 -54.1799158089 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 168 -0.9972106945 -27.1354825398 u B1u (5) + 4 100 -0.9972106945 -27.1354825398 u B3u (3) + 5 60 -0.9153045841 -24.9067039649 Au B2u (2) + 6 3 -0.3919843615 -10.6664367463 Ag Ag (1) + 7 101 -0.3040069796 -8.2724504780 u B3u (3) + 8 169 -0.3040069796 -8.2724504780 u B1u (5) + 9 61 -0.2926450061 -7.9632754621 Au B2u (2) + 10 236 -0.2147409926 -5.8433994823 g B2g (7) + 11 4 -0.2147409926 -5.8433994823 g Ag (1) + 12 208 -0.2070856071 -5.6350858515 g B3g (6) + 13 140 -0.2070856071 -5.6350858515 g B1g (4) + 14 5 -0.2045977021 -5.5673865145 Ag Ag (1) + 15 102 -0.1291066513 -3.5131705893 u B3u (3) + 16 170 -0.1291066513 -3.5131705893 u B1u (5) + 17 62 -0.1205407359 -3.2800801789 Au B2u (2) + 18 6 -0.0960424227 -2.6134471880 Ag Ag (1) + 19 103 0.0931325316 2.5342650251 u B3u (3) + 20 171 0.0931325316 2.5342650251 u B1u (5) + 21 63 0.0979381436 2.6650323759 u B2u (2) + 22 264 0.0979381436 2.6650323759 u Au (8) + 23 104 0.1008452639 2.7441391399 u B3u (3) + 24 172 0.1008452639 2.7441391399 u B1u (5) + 25 64 0.1018210050 2.7706904055 Au B2u (2) + 26 7 0.1478407975 4.0229526223 g Ag (1) + 27 237 0.1478407975 4.0229526223 g B2g (7) + 28 209 0.1651136266 4.4929701987 g B3g (6) + 29 141 0.1651136266 4.4929701987 g B1g (4) + 30 8 0.1707570757 4.6465362557 Ag Ag (1) + 31 173 0.2852066264 7.7608668588 u B1u (5) + 32 105 0.2852066264 7.7608668588 u B3u (3) + 33 65 0.3102233140 8.4416055365 Au B2u (2) + 34 9 0.7628976519 20.7595005005 Ag Ag (1) + 35 10 0.9581748102 26.0732621255 g Ag (1) + 36 238 0.9581748102 26.0732621255 g B2g (7) + 37 142 0.9655851389 26.2749074200 g B1g (4) + 38 210 0.9655851389 26.2749074200 g B3g (6) + 39 11 0.9709289616 26.4203202288 g Ag (1) + 40 239 0.9709289616 26.4203202288 g B2g (7) + 41 143 0.9741573503 26.5081691510 g B1g (4) + 42 211 0.9741573503 26.5081691510 g B3g (6) + 43 12 0.9752373526 26.5375575071 Ag Ag (1) + 44 174 1.0363421399 28.2003033023 u B1u (5) + 45 106 1.0363421399 28.2003033023 u B3u (3) + 46 265 1.0518955197 28.6235322836 u Au (8) + 47 66 1.0518955197 28.6235322836 u B2u (2) + 48 107 1.0612406707 28.8778267695 u B3u (3) + 49 175 1.0612406707 28.8778267695 u B1u (5) + 50 67 1.0643731834 28.9630667750 Au B2u (2) + 51 13 1.1422867564 31.0832028814 g Ag (1) + 52 240 1.1422867564 31.0832028814 g B2g (7) + 53 212 1.1778263271 32.0502837665 g B3g (6) + 54 144 1.1778263271 32.0502837665 g B1g (4) + 55 14 1.1895813551 32.3701543397 Ag Ag (1) + 56 108 1.5554325719 42.3254720658 u B3u (3) + 57 176 1.5554325719 42.3254720658 u B1u (5) + 58 68 1.6046563474 43.6649190940 Au B2u (2) + 59 109 2.6436552273 71.9375159671 u B3u (3) + 60 177 2.6436552273 71.9375159671 u B1u (5) + 61 69 2.6538641363 72.2153145041 B2u (2) + 62 266 2.6538641363 72.2153145041 Au (8) + 63 110 2.6618418939 72.4324003245 u B3u (3) + 64 178 2.6618418939 72.4324003245 u B1u (5) + 65 267 2.6675609497 72.5880237449 u Au (8) + 66 70 2.6675609497 72.5880237449 u B2u (2) + 67 111 2.6710008056 72.6816269820 u B3u (3) + 68 179 2.6710008056 72.6816269820 u B1u (5) + 69 71 2.6721488440 72.7128666973 Au B2u (2) + 70 180 3.2286356219 87.8556417651 u B1u (5) + 71 112 3.2286356219 87.8556417651 u B3u (3) + 72 72 3.2613474026 88.7457745732 u B2u (2) + 73 268 3.2613474026 88.7457745732 u Au (8) + 74 181 3.2810865711 89.2829046547 u B1u (5) + 75 113 3.2810865711 89.2829046547 u B3u (3) + 76 73 3.2876967920 89.4627779096 Au B2u (2) + 77 15 3.4038569501 92.6236565075 g Ag (1) + 78 241 3.4038569501 92.6236565075 g B2g (7) + 79 213 3.4248077740 93.1937574090 g B3g (6) + 80 145 3.4248077740 93.1937574090 g B1g (4) + 81 16 3.4398935597 93.6042625084 g Ag (1) + 82 242 3.4398935597 93.6042625084 g B2g (7) + 83 214 3.4490053310 93.8522064115 g B3g (6) + 84 146 3.4490053310 93.8522064115 g B1g (4) + 85 17 3.4520531056 93.9351405734 Ag Ag (1) + 86 18 3.5587217337 96.8377415091 Ag Ag (1) + 87 19 3.6651800379 99.7346192423 g Ag (1) + 88 243 3.6651800379 99.7346192423 g B2g (7) + 89 215 3.7208722153 101.2500804324 g B3g (6) + 90 147 3.7208722153 101.2500804324 g B1g (4) + 91 20 3.7404819708 101.7836890075 Ag Ag (1) + 92 114 4.8710144851 132.5470427022 u B3u (3) + 93 182 4.8710144851 132.5470427022 u B1u (5) + 94 74 4.9448233534 134.5554841145 Au B2u (2) + 95 244 6.2388464739 169.7676433743 XXXX XXXX (7) + 96 21 6.2388464739 169.7676433743 XXXX XXXX (1) + 97 148 6.2537870936 170.1741983052 XXXX XXXX (4) + 98 216 6.2537870936 170.1741983052 XXXX XXXX (6) + 99 245 6.2660627428 170.5082357022 g B2g (7) + 100 22 6.2660627428 170.5082357022 g Ag (1) + 101 217 6.2756430021 170.7689278128 g B3g (6) + 102 149 6.2756430021 170.7689278128 g B1g (4) + 103 246 6.2825036810 170.9556163769 g B2g (7) + 104 23 6.2825036810 170.9556163769 g Ag (1) + 105 218 6.2866272041 171.0678231449 g B3g (6) + 106 150 6.2866272041 171.0678231449 g B1g (4) + 107 24 6.2880029040 171.1052578419 Ag Ag (1) + 108 115 7.2978723852 198.5852034782 u B3u (3) + 109 183 7.2978723852 198.5852034782 u B1u (5) + 110 75 7.3219474215 199.2403185205 B2u (2) + 111 269 7.3219474215 199.2403185205 Au (8) + 112 116 7.3407618042 199.7522839009 u B3u (3) + 113 184 7.3407618042 199.7522839009 u B1u (5) + 114 76 7.3542499518 200.1193150566 u B2u (2) + 115 270 7.3542499518 200.1193150566 u Au (8) + 116 185 7.3623629515 200.3400810045 u B1u (5) + 117 117 7.3623629515 200.3400810045 u B3u (3) + 118 77 7.3650706751 200.4137619082 Au B2u (2) + 119 186 8.1001078468 220.4151401997 u B1u (5) + 120 118 8.1001078468 220.4151401997 u B3u (3) + 121 271 8.1504460428 221.7849121529 u Au (8) + 122 78 8.1504460428 221.7849121529 u B2u (2) + 123 119 8.1808337304 222.6118031700 u B3u (3) + 124 187 8.1808337304 222.6118031700 u B1u (5) + 125 79 8.1909993435 222.8884235660 Au B2u (2) + 126 247 8.9966754557 244.8119851515 g B2g (7) + 127 25 8.9966754557 244.8119851515 g Ag (1) + 128 219 9.0357399571 245.8749842763 g B3g (6) + 129 151 9.0357399571 245.8749842763 g B1g (4) + 130 26 9.0637582080 246.6373996431 g Ag (1) + 131 248 9.0637582080 246.6373996431 g B2g (7) + 132 220 9.0806292195 247.0964832044 g B3g (6) + 133 152 9.0806292195 247.0964832044 g B1g (4) + 134 27 9.0862641109 247.2498163965 Ag Ag (1) + 135 249 9.9204840856 269.9500959672 g B2g (7) + 136 28 9.9204840856 269.9500959672 g Ag (1) + 137 221 9.9895480708 271.8294225464 g B3g (6) + 138 153 9.9895480708 271.8294225464 g B1g (4) + 139 29 10.0126922598 272.4592079489 Ag Ag (1) + 140 30 11.7678217843 320.2187103542 Ag Ag (1) + 141 120 13.2388996597 360.2487744337 u B3u (3) + 142 188 13.2388996597 360.2487744337 u B1u (5) + 143 80 13.3255253615 362.6059796189 Au B2u (2) + 144 250 16.0750474807 437.4242801702 XXXX XXXX (7) + 145 31 16.0750474807 437.4242801702 XXXX XXXX (1) + 146 222 16.1044305173 438.2238332436 XXXX XXXX (6) + 147 154 16.1044305173 438.2238332436 XXXX XXXX (4) + 148 251 16.1285572037 438.8803537584 g B2g (7) + 149 32 16.1285572037 438.8803537584 g Ag (1) + 150 223 16.1473765310 439.3924536900 g B3g (6) + 151 155 16.1473765310 439.3924536900 g B1g (4) + 152 252 16.1608481625 439.7590354200 g B2g (7) + 153 33 16.1608481625 439.7590354200 g Ag (1) + 154 224 16.1689429188 439.9793049359 g B3g (6) + 155 156 16.1689429188 439.9793049359 g B1g (4) + 156 34 16.1716431414 440.0527817291 Ag Ag (1) + 157 189 18.8977627658 514.2342680226 u B1u (5) + 158 121 18.8977627658 514.2342680226 u B3u (3) + 159 272 18.9379341598 515.3273872268 Au (8) + 160 81 18.9379341598 515.3273872268 B2u (2) + 161 122 18.9690975583 516.1753864105 u B3u (3) + 162 190 18.9690975583 516.1753864105 u B1u (5) + 163 273 18.9913540532 516.7810164260 u Au (8) + 164 82 18.9913540532 516.7810164260 u B2u (2) + 165 123 19.0047132388 517.1445383494 u B3u (3) + 166 191 19.0047132388 517.1445383494 u B1u (5) + 167 83 19.0091676522 517.2657490976 Au B2u (2) + 168 192 19.2952847359 525.0513907598 u B1u (5) + 169 124 19.2952847359 525.0513907598 u B3u (3) + 170 274 19.3541551862 526.6533371542 u Au (8) + 171 84 19.3541551862 526.6533371542 u B2u (2) + 172 193 19.3896354631 527.6188045733 u B1u (5) + 173 125 19.3896354631 527.6188045733 u B3u (3) + 174 85 19.4014898590 527.9413790834 Au B2u (2) + 175 35 22.4901400152 611.9878226727 g Ag (1) + 176 253 22.4901400152 611.9878226727 g B2g (7) + 177 157 22.5401998598 613.3500202965 g B1g (4) + 178 225 22.5401998598 613.3500202965 g B3g (6) + 179 36 22.5760724642 614.3261634885 g Ag (1) + 180 254 22.5760724642 614.3261634885 g B2g (7) + 181 158 22.5976443618 614.9131646663 g B1g (4) + 182 226 22.5976443618 614.9131646663 g B3g (6) + 183 37 22.6048432675 615.1090568485 Ag Ag (1) + 184 38 25.4009859082 691.1959662870 g Ag (1) + 185 255 25.4009859082 691.1959662870 g B2g (7) + 186 227 25.4689254654 693.0446956256 g B3g (6) + 187 159 25.4689254654 693.0446956256 g B1g (4) + 188 39 25.4916556245 693.6632147002 Ag Ag (1) + 189 40 33.3958221454 908.7465203566 Ag Ag (1) + 190 126 34.4470952289 937.3531152902 u B3u (3) + 191 194 34.4470952289 937.3531152903 u B1u (5) + 192 86 34.5267257728 939.5199725508 Au B2u (2) + 193 195 57.5766005883 1566.7389534782 u B1u (5) + 194 127 57.5766005883 1566.7389534782 u B3u (3) + 195 275 57.6242779027 1568.0363191598 u Au (8) + 196 87 57.6242779027 1568.0363191598 u B2u (2) + 197 196 57.6528999033 1568.8151633914 u B1u (5) + 198 128 57.6528999033 1568.8151633914 u B3u (3) + 199 88 57.6624432658 1569.0748514874 Au B2u (2) + 200 256 64.5148198043 1755.5374966764 g B2g (7) + 201 41 64.5148198043 1755.5374966764 g Ag (1) + 202 160 64.5681881282 1756.9897226007 g B1g (4) + 203 228 64.5681881282 1756.9897226007 g B3g (6) + 204 42 64.5859765309 1757.4737696463 Ag Ag (1) + 205 43 84.2969959668 2293.8378767202 Ag Ag (1) + 206 129 85.9867075781 2339.8172672116 u B3u (3) + 207 197 85.9867075781 2339.8172672116 u B1u (5) + 208 89 86.0469021836 2341.4552457010 Au B2u (2) + 209 44 101.5581898267 2763.5388407848 g Ag (1) + 210 257 101.5581898267 2763.5388407848 g B2g (7) + 211 161 101.5932873121 2764.4938919168 g B1g (4) + 212 229 101.5932873121 2764.4938919168 g B3g (6) + 213 45 101.6183695096 2765.1764132075 g Ag (1) + 214 258 101.6183695096 2765.1764132075 g B2g (7) + 215 162 101.6334238681 2765.5860631287 g B1g (4) + 216 230 101.6334238681 2765.5860631287 g B3g (6) + 217 46 101.6384428290 2765.7226359988 Ag Ag (1) + 218 259 160.2471563011 4360.5468088699 g B2g (7) + 219 47 160.2471563011 4360.5468088699 g Ag (1) + 220 163 160.2823891152 4361.5055424823 g B1g (4) + 221 231 160.2823891152 4361.5055424823 g B3g (6) + 222 48 160.2941238687 4361.8248613593 Ag Ag (1) + 223 198 175.1440360403 4765.9115149149 u B1u (5) + 224 130 175.1440360403 4765.9115149149 u B3u (3) + 225 90 175.1718127796 4766.6673584194 u B2u (2) + 226 276 175.1718127796 4766.6673584194 u Au (8) + 227 199 175.1884762311 4767.1207939853 u B1u (5) + 228 131 175.1884762311 4767.1207939854 u B3u (3) + 229 91 175.1940302926 4767.2719276824 Au B2u (2) + 230 49 195.5860624765 5322.1673337433 Ag Ag (1) + 231 200 206.0036260794 5605.6436510380 u B1u (5) + 232 132 206.0036260794 5605.6436510381 u B3u (3) + 233 92 206.0429288728 5606.7131344162 Au B2u (2) + 234 201 319.1013795301 8683.1899818626 u B1u (5) + 235 133 319.1013795301 8683.1899818627 u B3u (3) + 236 277 319.1193652445 8683.6793980332 Au (8) + 237 93 319.1193652445 8683.6793980332 B2u (2) + 238 202 319.1333555019 8684.0600922902 u B1u (5) + 239 134 319.1333555019 8684.0600922903 u B3u (3) + 240 94 319.1433492762 8684.3320367135 u B2u (2) + 241 278 319.1433492762 8684.3320367135 u Au (8) + 242 135 319.1493458341 8684.4952113509 u B3u (3) + 243 203 319.1493458341 8684.4952113509 u B1u (5) + 244 95 319.1513447356 8684.5496042273 Au B2u (2) + 245 50 372.9139899680 10147.5055562424 g Ag (1) + 246 260 372.9139899680 10147.5055562425 g B2g (7) + 247 164 372.9299705490 10147.9404099587 g B1g (4) + 248 232 372.9299705490 10147.9404099587 g B3g (6) + 249 51 372.9413856974 10148.2510319404 g Ag (1) + 250 261 372.9413856974 10148.2510319404 g B2g (7) + 251 233 372.9482349663 10148.4374100199 g B1g (6) + 252 165 372.9482349663 10148.4374100199 g B3g (4) + 253 52 372.9505180859 10148.4995368631 Ag Ag (1) + 254 53 392.2296418249 10673.1111645411 g Ag (1) + 255 262 392.2296418249 10673.1111645413 g B2g (7) + 256 166 392.2496951348 10673.6568428475 g B1g (4) + 257 234 392.2496951348 10673.6568428475 g B3g (6) + 258 54 392.2563749848 10673.8386108063 Ag Ag (1) + 259 55 436.7132121977 11883.5706529584 Ag Ag (1) + 260 204 487.8132506353 13274.0733906375 u B1u (5) + 261 136 487.8132506353 13274.0733906375 u B3u (3) + 262 96 487.8355453165 13274.6800597548 Au B2u (2) + 263 137 530.2513762105 14428.8734964425 u B3u (3) + 264 205 530.2513762105 14428.8734964425 u B1u (5) + 265 279 530.2639399542 14429.2153732873 u Au (8) + 266 97 530.2639399542 14429.2153732874 u B2u (2) + 267 206 530.2714797249 14429.4205408800 u B1u (5) + 268 138 530.2714797249 14429.4205408801 u B3u (3) + 269 98 530.2739932369 14429.4889370172 Au B2u (2) + 270 56 981.0458845259 26695.6156968272 Ag Ag (1) + 271 263 982.6209456644 26738.4752893455 g B2g (7) + 272 57 982.6209456644 26738.4752893457 g Ag (1) + 273 167 982.6303188269 26738.7303460641 g B1g (4) + 274 235 982.6303188269 26738.7303460641 g B3g (6) + 275 58 982.6334842024 26738.8164803086 Ag Ag (1) + 276 207 1179.6239337286 32099.1991285063 u B1u (5) + 277 139 1179.6239337286 32099.1991285063 u B3u (3) + 278 99 1179.6343936393 32099.4837571460 Au B2u (2) + 279 59 3154.3447515591 85834.0844104537 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 7.50/ 7.60 seconds. +--executable xvscf finished with status 0 in 7.69 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 1840768 AO integrals were read. + 2834344 MO integrals (Spin case AAAA) were written to HF2AA. + 2834344 MO integrals (Spin case BBBB) were written to HF2BB. + 5663104 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 9616124 AO integrals were read. + 12758975 MO integrals (Spin case AAAA) were written to HF2AA. + 12758976 MO integrals (Spin case BBBB) were written to HF2BB. + 25517952 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17046861 AO integrals were read. + 24232601 MO integrals (Spin case AAAA) were written to HF2AA. + 24232602 MO integrals (Spin case BBBB) were written to HF2BB. + 48431726 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 42389562 AO integrals were read. + 56067261 MO integrals (Spin case AAAA) were written to HF2AA. + 56067263 MO integrals (Spin case BBBB) were written to HF2BB. + 112134526 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1399412 1 141 0.1420590 4 + 2 -2.1529677 1 142 0.9644848 4 + 3 -1.7557475 2 143 0.9720155 4 + 4 -0.3987130 1 144 1.1242562 4 + 5 -0.2156129 1 145 3.4172840 4 + 6 -0.2125286 1 146 3.4344755 4 + 7 -0.1029419 1 147 3.6520472 4 + 8 0.1413556 1 148 6.2513224 4 + 9 0.1446837 1 149 6.2704988 4 + 10 0.7423196 1 150 6.2801271 4 + 11 0.9579261 1 151 9.0188965 4 + 12 0.9691901 1 152 9.0487243 4 + 13 0.9729571 1 153 9.9307227 4 + 14 1.1212482 1 154 16.0975791 4 + 15 1.1344493 1 155 16.1330988 4 + 16 3.4021337 1 156 16.1509166 4 + 17 3.4280539 1 157 22.5204399 4 + 18 3.4366053 1 158 22.5605175 4 + 19 3.5259203 1 159 25.4312993 4 + 20 3.6522010 1 160 64.5493855 4 + 21 3.6539489 1 161 101.5837583 4 + 22 6.2381998 1 162 101.6155638 4 + 23 6.2620960 1 163 160.2746264 4 + 24 6.2765133 1 164 372.9277343 4 + 25 6.2813325 1 165 372.9440749 4 + 26 8.9927187 1 166 392.2469135 4 + 27 9.0375511 1 167 982.6294785 4 + 28 9.0524453 1 168 -1.0384932 5 + 29 9.9094497 1 169 -0.3067357 5 + 30 9.9379139 1 170 -0.1311220 5 + 31 11.7373915 1 171 0.0929743 5 + 32 16.0732482 1 172 0.0996321 5 + 33 16.1175400 1 173 0.2789651 5 + 34 16.1442304 1 174 1.0348436 5 + 35 16.1531465 1 175 1.0497916 5 + 36 22.4854210 1 176 1.5437611 5 + 37 22.5454814 1 177 2.6432755 5 + 38 22.5655313 1 178 2.6594120 5 + 39 25.3929889 1 179 2.6675330 5 + 40 25.4441033 1 180 3.2241898 5 + 41 33.3773482 1 181 3.2482598 5 + 42 64.5104302 1 182 4.8562070 5 + 43 64.5623681 1 183 7.2962040 5 + 44 84.2878235 1 184 7.3302114 5 + 45 101.5559405 1 185 7.3473075 5 + 46 101.6036351 1 186 8.0933363 5 + 47 101.6195406 1 187 8.1337725 5 + 48 160.2452004 1 188 13.2253849 5 + 49 160.2844277 1 189 18.8945829 5 + 50 195.5819407 1 190 18.9491477 5 + 51 372.9134368 1 191 18.9764439 5 + 52 372.9379471 1 192 19.2884594 5 + 53 372.9461175 1 193 19.3451028 5 + 54 392.2289029 1 194 34.4380529 5 + 55 392.2529132 1 195 57.5725923 5 + 56 436.7115131 1 196 57.6272046 5 + 57 981.0452662 1 197 85.9819738 5 + 58 982.6207154 1 198 175.1425678 5 + 59 982.6324358 1 199 175.1796777 5 + 60 3154.3445870 1 200 206.0015327 5 + 61 -0.3168545 2 201 319.1007628 5 + 62 -0.1383569 2 202 319.1293886 5 + 63 0.0971167 2 203 319.1437033 5 + 64 0.1004765 2 204 487.8124459 5 + 65 0.2568622 2 205 530.2509811 5 + 66 1.0441756 2 206 530.2692109 5 + 67 1.0516687 2 207 1179.6236691 5 + 68 1.5176087 2 208 -0.2133797 6 + 69 2.6523351 2 209 0.1420590 6 + 70 2.6644835 2 210 0.9644848 6 + 71 2.6685507 2 211 0.9720155 6 + 72 3.2392350 2 212 1.1242562 6 + 73 3.2512690 2 213 3.4172840 6 + 74 4.8561069 2 214 3.4344755 6 + 75 7.3153030 2 215 3.6520472 6 + 76 7.3408892 2 216 6.2513224 6 + 77 7.3494489 2 217 6.2704988 6 + 78 8.1186024 2 218 6.2801271 6 + 79 8.1388318 2 219 9.0188965 6 + 80 13.2588774 2 220 9.0487243 6 + 81 18.9252759 2 221 9.9307227 6 + 82 18.9662054 2 222 16.0975791 6 + 83 18.9798575 2 223 16.1330988 6 + 84 19.3238349 2 224 16.1509166 6 + 85 19.3521993 2 225 22.5204399 6 + 86 34.4877518 2 226 22.5605175 6 + 87 57.6067223 2 227 25.4312993 6 + 88 57.6340327 2 228 64.5493855 6 + 89 86.0283483 2 229 101.5837583 6 + 90 175.1657629 2 230 101.6155638 6 + 91 175.1843156 2 231 160.2746264 6 + 92 206.0352304 2 232 372.9277343 6 + 93 319.1168643 2 233 372.9440749 6 + 94 319.1383352 2 234 392.2469135 6 + 95 319.1454927 2 235 982.6294785 6 + 96 487.8327051 2 236 -0.2156129 7 + 97 530.2623740 2 237 0.1446837 7 + 98 530.2714901 2 238 0.9579261 7 + 99 1179.6334833 2 239 0.9691901 7 + 100 -1.0384932 3 240 1.1344493 7 + 101 -0.3067357 3 241 3.4021337 7 + 102 -0.1311220 3 242 3.4280539 7 + 103 0.0929743 3 243 3.6539489 7 + 104 0.0996321 3 244 6.2381998 7 + 105 0.2789651 3 245 6.2620960 7 + 106 1.0348436 3 246 6.2765133 7 + 107 1.0497916 3 247 8.9927187 7 + 108 1.5437611 3 248 9.0375511 7 + 109 2.6432755 3 249 9.9094497 7 + 110 2.6594120 3 250 16.0732482 7 + 111 2.6675330 3 251 16.1175400 7 + 112 3.2241898 3 252 16.1442304 7 + 113 3.2482598 3 253 22.4854210 7 + 114 4.8562070 3 254 22.5454814 7 + 115 7.2962040 3 255 25.3929889 7 + 116 7.3302114 3 256 64.5104302 7 + 117 7.3473075 3 257 101.5559405 7 + 118 8.0933363 3 258 101.6036351 7 + 119 8.1337725 3 259 160.2452004 7 + 120 13.2253849 3 260 372.9134368 7 + 121 18.8945829 3 261 372.9379471 7 + 122 18.9491477 3 262 392.2289029 7 + 123 18.9764439 3 263 982.6207154 7 + 124 19.2884594 3 264 0.0971167 8 + 125 19.3451028 3 265 1.0441756 8 + 126 34.4380529 3 266 2.6523351 8 + 127 57.5725923 3 267 2.6644835 8 + 128 57.6272046 3 268 3.2392350 8 + 129 85.9819738 3 269 7.3153030 8 + 130 175.1425678 3 270 7.3408892 8 + 131 175.1796777 3 271 8.1186024 8 + 132 206.0015327 3 272 18.9252759 8 + 133 319.1007628 3 273 18.9662054 8 + 134 319.1293886 3 274 19.3238349 8 + 135 319.1437033 3 275 57.6067223 8 + 136 487.8124459 3 276 175.1657629 8 + 137 530.2509811 3 277 319.1168643 8 + 138 530.2692109 3 278 319.1383352 8 + 139 1179.6236691 3 279 530.2623740 8 + 140 -0.2133797 4 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.0956299 1 141 0.1651136 4 + 2 -1.9910754 1 142 0.9655851 4 + 3 -0.3919844 1 143 0.9741574 4 + 4 -0.2147410 1 144 1.1778263 4 + 5 -0.2045977 1 145 3.4248078 4 + 6 -0.0960424 1 146 3.4490053 4 + 7 0.1478408 1 147 3.7208722 4 + 8 0.1707571 1 148 6.2537871 4 + 9 0.7628977 1 149 6.2756430 4 + 10 0.9581748 1 150 6.2866272 4 + 11 0.9709290 1 151 9.0357400 4 + 12 0.9752374 1 152 9.0806292 4 + 13 1.1422868 1 153 9.9895481 4 + 14 1.1895814 1 154 16.1044305 4 + 15 3.4038570 1 155 16.1473765 4 + 16 3.4398936 1 156 16.1689429 4 + 17 3.4520531 1 157 22.5401999 4 + 18 3.5587217 1 158 22.5976444 4 + 19 3.6651800 1 159 25.4689255 4 + 20 3.7404820 1 160 64.5681881 4 + 21 6.2388465 1 161 101.5932873 4 + 22 6.2660627 1 162 101.6334239 4 + 23 6.2825037 1 163 160.2823891 4 + 24 6.2880029 1 164 372.9299705 4 + 25 8.9966755 1 165 372.9482350 4 + 26 9.0637582 1 166 392.2496951 4 + 27 9.0862641 1 167 982.6303188 4 + 28 9.9204841 1 168 -0.9972107 5 + 29 10.0126923 1 169 -0.3040070 5 + 30 11.7678218 1 170 -0.1291067 5 + 31 16.0750475 1 171 0.0931325 5 + 32 16.1285572 1 172 0.1008453 5 + 33 16.1608482 1 173 0.2852066 5 + 34 16.1716431 1 174 1.0363421 5 + 35 22.4901400 1 175 1.0612407 5 + 36 22.5760725 1 176 1.5554326 5 + 37 22.6048433 1 177 2.6436552 5 + 38 25.4009859 1 178 2.6618419 5 + 39 25.4916556 1 179 2.6710008 5 + 40 33.3958221 1 180 3.2286356 5 + 41 64.5148198 1 181 3.2810866 5 + 42 64.5859765 1 182 4.8710145 5 + 43 84.2969960 1 183 7.2978724 5 + 44 101.5581898 1 184 7.3407618 5 + 45 101.6183695 1 185 7.3623630 5 + 46 101.6384428 1 186 8.1001078 5 + 47 160.2471563 1 187 8.1808337 5 + 48 160.2941239 1 188 13.2388997 5 + 49 195.5860625 1 189 18.8977628 5 + 50 372.9139900 1 190 18.9690976 5 + 51 372.9413857 1 191 19.0047132 5 + 52 372.9505181 1 192 19.2952847 5 + 53 392.2296418 1 193 19.3896355 5 + 54 392.2563750 1 194 34.4470952 5 + 55 436.7132122 1 195 57.5766006 5 + 56 981.0458845 1 196 57.6528999 5 + 57 982.6209457 1 197 85.9867076 5 + 58 982.6334842 1 198 175.1440360 5 + 59 3154.3447516 1 199 175.1884762 5 + 60 -0.9153046 2 200 206.0036261 5 + 61 -0.2926450 2 201 319.1013795 5 + 62 -0.1205407 2 202 319.1333555 5 + 63 0.0979381 2 203 319.1493458 5 + 64 0.1018210 2 204 487.8132506 5 + 65 0.3102233 2 205 530.2513762 5 + 66 1.0518955 2 206 530.2714797 5 + 67 1.0643732 2 207 1179.6239337 5 + 68 1.6046563 2 208 -0.2070856 6 + 69 2.6538641 2 209 0.1651136 6 + 70 2.6675609 2 210 0.9655851 6 + 71 2.6721488 2 211 0.9741574 6 + 72 3.2613474 2 212 1.1778263 6 + 73 3.2876968 2 213 3.4248078 6 + 74 4.9448234 2 214 3.4490053 6 + 75 7.3219474 2 215 3.7208722 6 + 76 7.3542500 2 216 6.2537871 6 + 77 7.3650707 2 217 6.2756430 6 + 78 8.1504460 2 218 6.2866272 6 + 79 8.1909993 2 219 9.0357400 6 + 80 13.3255254 2 220 9.0806292 6 + 81 18.9379342 2 221 9.9895481 6 + 82 18.9913541 2 222 16.1044305 6 + 83 19.0091677 2 223 16.1473765 6 + 84 19.3541552 2 224 16.1689429 6 + 85 19.4014899 2 225 22.5401999 6 + 86 34.5267258 2 226 22.5976444 6 + 87 57.6242779 2 227 25.4689255 6 + 88 57.6624433 2 228 64.5681881 6 + 89 86.0469022 2 229 101.5932873 6 + 90 175.1718128 2 230 101.6334239 6 + 91 175.1940303 2 231 160.2823891 6 + 92 206.0429289 2 232 372.9299705 6 + 93 319.1193652 2 233 372.9482350 6 + 94 319.1433493 2 234 392.2496951 6 + 95 319.1513447 2 235 982.6303188 6 + 96 487.8355453 2 236 -0.2147410 7 + 97 530.2639400 2 237 0.1478408 7 + 98 530.2739932 2 238 0.9581748 7 + 99 1179.6343936 2 239 0.9709290 7 + 100 -0.9972107 3 240 1.1422868 7 + 101 -0.3040070 3 241 3.4038570 7 + 102 -0.1291067 3 242 3.4398936 7 + 103 0.0931325 3 243 3.6651800 7 + 104 0.1008453 3 244 6.2388465 7 + 105 0.2852066 3 245 6.2660627 7 + 106 1.0363421 3 246 6.2825037 7 + 107 1.0612407 3 247 8.9966755 7 + 108 1.5554326 3 248 9.0637582 7 + 109 2.6436552 3 249 9.9204841 7 + 110 2.6618419 3 250 16.0750475 7 + 111 2.6710008 3 251 16.1285572 7 + 112 3.2286356 3 252 16.1608482 7 + 113 3.2810866 3 253 22.4901400 7 + 114 4.8710145 3 254 22.5760725 7 + 115 7.2978724 3 255 25.4009859 7 + 116 7.3407618 3 256 64.5148198 7 + 117 7.3623630 3 257 101.5581898 7 + 118 8.1001078 3 258 101.6183695 7 + 119 8.1808337 3 259 160.2471563 7 + 120 13.2388997 3 260 372.9139900 7 + 121 18.8977628 3 261 372.9413857 7 + 122 18.9690976 3 262 392.2296418 7 + 123 19.0047132 3 263 982.6209457 7 + 124 19.2952847 3 264 0.0979381 8 + 125 19.3896355 3 265 1.0518955 8 + 126 34.4470952 3 266 2.6538641 8 + 127 57.5766006 3 267 2.6675609 8 + 128 57.6528999 3 268 3.2613474 8 + 129 85.9867076 3 269 7.3219474 8 + 130 175.1440360 3 270 7.3542500 8 + 131 175.1884762 3 271 8.1504460 8 + 132 206.0036261 3 272 18.9379342 8 + 133 319.1013795 3 273 18.9913541 8 + 134 319.1333555 3 274 19.3541552 8 + 135 319.1493458 3 275 57.6242779 8 + 136 487.8132506 3 276 175.1718128 8 + 137 530.2513762 3 277 319.1193652 8 + 138 530.2714797 3 278 319.1433493 8 + 139 1179.6239337 3 279 530.2639400 8 + 140 -0.2070856 4 +------------------------------------------------------------------------ + -17.1399412207401 -2.15296774319923 -1.75574746715811 + -0.398713003648071 -0.215612920476899 -0.212528600264637 + -0.102941939936458 0.141355581728140 0.144683727871576 + 0.742319577698728 0.957926057972706 0.969190074167738 + 0.972957050289481 1.12124823839023 1.13444932207711 + 3.40213368308405 3.42805389068824 3.43660534726255 + 3.52592034016408 3.65220097031092 3.65394894135148 + 6.23819978926143 6.26209604079854 6.27651333237721 + 6.28133252066930 8.99271871273862 9.03755105230949 + 9.05244529122404 9.90944968370636 9.93791386683121 + 11.7373914884714 16.0732481737914 16.1175400050652 + 16.1442303542335 16.1531464985646 22.4854210100379 + 22.5454814102756 22.5655313296802 25.3929889477849 + 25.4441033187541 33.3773482004673 64.5104301676058 + 64.5623681025682 84.2878234781410 101.555940490088 + 101.603635075350 101.619540561570 160.245200433999 + 160.284427651803 195.581940723712 372.913436796707 + 372.937947090046 372.946117532582 392.228902919707 + 392.252913214934 436.711513052558 981.045266193941 + 982.620715391355 982.632435764457 3154.34458702805 + -0.316854505107197 -0.138356949227727 9.711667162186910E-002 + 0.100476465323962 0.256862203966690 1.04417561635691 + 1.05166870122022 1.51760866868760 2.65233511487782 + 2.66448346589165 2.66855067800904 3.23923496702008 + 3.25126904369802 4.85610689214092 7.31530296463138 + 7.34088921556566 7.34944886180016 8.11860243856673 + 8.13883179225991 13.2588773929178 18.9252758618045 + 18.9662053707678 18.9798575231149 19.3238349060388 + 19.3521992865951 34.4877518397418 57.6067222981190 + 57.6340327432446 86.0283482855498 175.165762937788 + 175.184315575338 206.035230408898 319.116864253534 + 319.138335164319 319.145492734690 487.832705114574 + 530.262373950393 530.271490112549 1179.63348332217 + -1.03849322886465 -0.306735663227872 -0.131122001360689 + 9.297425198483808E-002 9.963210744419324E-002 0.278965102947626 + 1.03484360388940 1.04979164053027 1.54376113959895 + 2.64327554714741 2.65941199069824 2.66753303510573 + 3.22418976744299 3.24825975071560 4.85620703377706 + 7.29620398275779 7.33021141641829 7.34730749705509 + 8.09333631596613 8.13377250055384 13.2253849225674 + 18.8945828977552 18.9491477410927 18.9764438996259 + 19.2884594370216 19.3451027548254 34.4380529025248 + 57.5725923358626 57.6272045834995 85.9819737870533 + 175.142567837481 175.179677699199 206.001532665341 + 319.100762842224 319.129388623335 319.143703313965 + 487.812445856332 530.250981057956 530.269210917536 + 1179.62366907487 -0.213379669704949 0.142059023639972 + 0.964484795220993 0.972015471430650 1.12425618282528 + 3.41728403942161 3.43447545577741 3.65204722022099 + 6.25132236991609 6.27049880938682 6.28012709097696 + 9.01889645803340 9.04872428775806 9.93072269453505 + 16.0975791042946 16.1330988083904 16.1509165518851 + 22.5204399112118 22.5605174584703 25.4312993159277 + 64.5493854699048 101.583758345455 101.615563848056 + 160.274626370526 372.927734279630 372.944074905742 + 392.246913539351 982.629478462210 -1.03849322886464 + -0.306735663227874 -0.131122001360689 9.297425198483347E-002 + 9.963210744420610E-002 0.278965102947587 1.03484360388939 + 1.04979164053027 1.54376113959933 2.64327554714741 + 2.65941199069824 2.66753303510574 3.22418976744296 + 3.24825975071553 4.85620703377814 7.29620398275784 + 7.33021141641831 7.34730749705505 8.09333631596616 + 8.13377250055377 13.2253849225677 18.8945828977551 + 18.9491477410929 18.9764438996259 19.2884594370216 + 19.3451027548253 34.4380529025256 57.5725923358626 + 57.6272045834993 85.9819737870538 175.142567837481 + 175.179677699198 206.001532665339 319.100762842221 + 319.129388623334 319.143703313967 487.812445856329 + 530.250981057957 530.269210917531 1179.62366907487 + -0.213379669704931 0.142059023639914 0.964484795220994 + 0.972015471430658 1.12425618282520 3.41728403942160 + 3.43447545577740 3.65204722022084 6.25132236991610 + 6.27049880938682 6.28012709097694 9.01889645803340 + 9.04872428775805 9.93072269453494 16.0975791042945 + 16.1330988083904 16.1509165518851 22.5204399112119 + 22.5605174584703 25.4312993159278 64.5493854699055 + 101.583758345455 101.615563848056 160.274626370527 + 372.927734279629 372.944074905743 392.246913539351 + 982.629478462212 -0.215612920476903 0.144683727871568 + 0.957926057972724 0.969190074167755 1.13444932207715 + 3.40213368308408 3.42805389068825 3.65394894135153 + 6.23819978926139 6.26209604079854 6.27651333237719 + 8.99271871273860 9.03755105230952 9.90944968370620 + 16.0732481737914 16.1175400050651 16.1442303542334 + 22.4854210100380 22.5454814102759 25.3929889477848 + 64.5104301676052 101.555940490088 101.603635075350 + 160.245200433997 372.913436796708 372.937947090048 + 392.228902919714 982.620715391346 9.711667162184232E-002 + 1.04417561635687 2.65233511487785 2.66448346589164 + 3.23923496702008 7.31530296463145 7.34088921556571 + 8.11860243856652 18.9252758618044 18.9662053707679 + 19.3238349060385 57.6067222981186 175.165762937789 + 319.116864253533 319.138335164320 530.262373950387 + -17.0956299046462 -1.99107538975299 -0.391984361454014 + -0.214740992634310 -0.204597702094629 -9.604242274531069E-002 + 0.147840797477704 0.170757075720069 0.762897651889678 + 0.958174810233189 0.970928961619891 0.975237352581762 + 1.14228675641092 1.18958135512102 3.40385695008478 + 3.43989355970843 3.45205310559016 3.55872173367972 + 3.66518003793639 3.74048197077238 6.23884647387167 + 6.26606274277807 6.28250368104852 6.28800290403038 + 8.99667545573814 9.06375820801303 9.08626411094366 + 9.92048408561378 10.0126922598464 11.7678217842534 + 16.0750474806880 16.1285572036889 16.1608481625383 + 16.1716431414171 22.4901400151801 22.5760724641618 + 22.6048432674883 25.4009859082373 25.4916556245444 + 33.3958221453966 64.5148198042889 64.5859765309211 + 84.2969959667763 101.558189826717 101.618369509561 + 101.638442828998 160.247156301136 160.294123868736 + 195.586062476461 372.913989967980 372.941385697443 + 372.950518085864 392.229641824866 392.256374984826 + 436.713212197746 981.045884525928 982.620945664443 + 982.633484202373 3154.34475155915 -0.915304584069824 + -0.292645006138972 -0.120540735862847 9.793814363262142E-002 + 0.101821005011155 0.310223313987103 1.05189551971110 + 1.06437318343151 1.60465634738794 2.65386413629015 + 2.66756094969144 2.67214884404846 3.26134740261784 + 3.28769679198438 4.94482335339571 7.32194742147753 + 7.35424995175265 7.36507067509835 8.15044604284627 + 8.19099934353130 13.3255253615258 18.9379341598188 + 18.9913540531709 19.0091676521511 19.3541551861776 + 19.4014898589604 34.5267257728166 57.6242779027463 + 57.6624432658339 86.0469021836265 175.171812779626 + 175.194030292574 206.042928872781 319.119365244518 + 319.143349276152 319.151344735649 487.835545316479 + 530.263939954166 530.273993236859 1179.63439363932 + -0.997210694543020 -0.304006979595434 -0.129106651348648 + 9.313253162674598E-002 0.100845263894709 0.285206626386263 + 1.03634213989666 1.06124067067843 1.55543257186346 + 2.64365522728467 2.66184189387962 2.67100080556757 + 3.22863562185062 3.28108657109560 4.87101448514253 + 7.29787238520770 7.34076180415386 7.36236295154714 + 8.10010784676538 8.18083373041435 13.2388996596794 + 18.8977627658055 18.9690975582866 19.0047132388484 + 19.2952847358648 19.3896354631244 34.4470952289117 + 57.5766005883478 57.6528999033322 85.9867075781088 + 175.144036040259 175.188476231068 206.003626079447 + 319.101379530108 319.133355501884 319.149345834099 + 487.813250635304 530.251376210537 530.271479724919 + 1179.62393372864 -0.207085607103114 0.165113626627515 + 0.965585138900102 0.974157350303628 1.17782632714222 + 3.42480777397915 3.44900533103765 3.72087221528072 + 6.25378709357504 6.27564300214293 6.28662720414619 + 9.03573995713607 9.08062921947605 9.98954807076633 + 16.1044305172522 16.1473765310307 16.1689429187894 + 22.5401998597586 22.5976443618181 25.4689254654197 + 64.5681881282349 101.593287312133 101.633423868066 + 160.282389115222 372.929970548968 372.948234966250 + 392.249695134848 982.630318826940 -0.997210694543048 + -0.304006979595430 -0.129106651348617 9.313253162674837E-002 + 0.100845263894718 0.285206626386229 1.03634213989665 + 1.06124067067844 1.55543257186392 2.64365522728468 + 2.66184189387962 2.67100080556759 3.22863562185059 + 3.28108657109554 4.87101448514403 7.29787238520775 + 7.34076180415392 7.36236295154711 8.10010784676537 + 8.18083373041439 13.2388996596805 18.8977627658055 + 18.9690975582867 19.0047132388485 19.2952847358647 + 19.3896354631243 34.4470952289129 57.5766005883474 + 57.6528999033319 85.9867075781097 175.144036040259 + 175.188476231067 206.003626079446 319.101379530105 + 319.133355501883 319.149345834101 487.813250635303 + 530.251376210537 530.271479724914 1179.62393372864 + -0.207085607103144 0.165113626627468 0.965585138900105 + 0.974157350303630 1.17782632714216 3.42480777397915 + 3.44900533103764 3.72087221528058 6.25378709357506 + 6.27564300214293 6.28662720414614 9.03573995713606 + 9.08062921947604 9.98954807076623 16.1044305172521 + 16.1473765310307 16.1689429187893 22.5401998597588 + 22.5976443618181 25.4689254654195 64.5681881282351 + 101.593287312133 101.633423868066 160.282389115222 + 372.929970548968 372.948234966250 392.249695134849 + 982.630318826941 -0.214740992634317 0.147840797477724 + 0.958174810233207 0.970928961619915 1.14228675641099 + 3.40385695008480 3.43989355970843 3.66518003793640 + 6.23884647387162 6.26606274277806 6.28250368104850 + 8.99667545573809 9.06375820801307 9.92048408561363 + 16.0750474806880 16.1285572036888 16.1608481625382 + 22.4901400151801 22.5760724641620 25.4009859082374 + 64.5148198042884 101.558189826717 101.618369509561 + 160.247156301134 372.913989967980 372.941385697444 + 392.229641824873 982.620945664434 9.793814363262580E-002 + 1.05189551971109 2.65386413629017 2.66756094969144 + 3.26134740261785 7.32194742147759 7.35424995175272 + 8.15044604284605 18.9379341598187 18.9913540531709 + 19.3541551861774 57.6242779027460 175.171812779627 + 319.119365244516 319.143349276153 530.263939954162 + @CHECKOUT-I, Total execution time (CPU/WALL): 52.51/ 146.05 seconds. +--executable xvtran finished with status 0 in 146.16 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 91788409 + PPPH 4025844 + PPHH 46503 + PHPH 31530 + PHHH 882 + HHHH 13 + + TOTAL 95893181 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 93126423 + PPPH 2728422 + PPHH 21591 + PHPH 16401 + PHHH 342 + HHHH 6 + + TOTAL 95893185 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 184871142 + PPPH1H 4056219 + PPPH2H 2708549 + PPHH 62226 + PHPH1P 16281 + PHPH2P 31804 + PHHH1P 459 + PHHH2P 616 + HHHH 12 + + TOTAL 191747308 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815841134819 a.u. + E2(AA) = -0.007286037764 a.u. + E2(BB) = -0.001199360314 a.u. + E2(AB) = -0.110445135735 a.u. + E2(SINGLE) = -0.003561714267 a.u. + E2(TOT) = -0.118930533813 a.u. + Total MP2 energy = -52.938333382899 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 212 168] 0.01034 [ 3 2 144 100] 0.01034 [ 3 2 209 168]-0.00915 +[ 3 2 141 100]-0.00915 [ 3 2 215 168]-0.00625 [ 3 2 147 100]-0.00625 +[ 3 2 140 100] 0.00542 [ 3 2 208 168] 0.00542 [ 3 2 68 10]-0.00501 +[ 3 2 65 10] 0.00474 [ 3 2 65 4] 0.00391 [ 3 2 68 19] 0.00380 +[ 3 2 68 4]-0.00370 [ 3 2 65 7]-0.00355 [ 3 2 61 10]-0.00352 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 14973 symmetry allowed elements): 0.0301601013. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 114 100]-0.00172 [ 2 1 182 168]-0.00172 [ 2 1 74 60]-0.00169 +[ 2 1 120 100] 0.00165 [ 2 1 188 168] 0.00165 [ 2 1 80 60] 0.00161 +[ 2 1 176 168] 0.00105 [ 2 1 108 100] 0.00105 [ 2 1 68 60] 0.00103 +[ 2 1 80 68] 0.00084 [ 2 1 188 176] 0.00083 [ 2 1 120 108] 0.00083 +[ 2 1 126 100]-0.00073 [ 2 1 194 168]-0.00073 [ 2 1 86 60]-0.00072 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0060369596. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 168 168]-0.07169 [ 2 2 100 100]-0.07169 [ 3 2 14 60] 0.02206 +[ 3 2 212 168] 0.01986 [ 3 2 144 100] 0.01986 [ 3 2 8 60]-0.01888 +[ 3 2 209 168]-0.01695 [ 3 2 141 100]-0.01695 [ 3 2 20 60]-0.01319 +[ 3 2 215 168]-0.01193 [ 3 2 147 100]-0.01193 [ 3 2 6 60] 0.01098 +[ 2 2 100 101]-0.01031 [ 2 2 168 169]-0.01031 [ 3 2 140 100] 0.00983 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 62226 symmetry allowed elements): 0.1350981167. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 79.76/ 80.75 seconds. +--executable xintprc finished with status 0 in 81.25 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.122534333184 a.u. + transposing abij + The total correlation energy is -0.137499963644 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.30667967E-01. + Largest element of DIIS residual : -0.30667967E-01. + transposing abij + The total correlation energy is -0.143543400933 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16316779E-01. + Largest element of DIIS residual : -0.30435964E-02. + transposing abij + The total correlation energy is -0.148809885763 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.13954519E-02. + Largest element of DIIS residual : 0.31752300E-03. + transposing abij + The total correlation energy is -0.149121788298 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.36848219E-03. + Largest element of DIIS residual : 0.93951917E-04. + transposing abij + The total correlation energy is -0.149225910945 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38200624E-04. + Largest element of DIIS residual : 0.19629585E-04. + transposing abij + The total correlation energy is -0.149221984775 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.89130749E-05. + Largest element of DIIS residual : 0.55982760E-05. + transposing abij + The total correlation energy is -0.149223565738 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.30944690E-05. + Largest element of DIIS residual : -0.27680644E-05. + transposing abij + The total correlation energy is -0.149224206382 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10943948E-05. + Largest element of DIIS residual : -0.24085373E-06. + transposing abij + The total correlation energy is -0.149224332752 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.45341103E-06. + Largest element of DIIS residual : -0.17849350E-06. + transposing abij + The total correlation energy is -0.149224382751 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13673831E-06. + Largest element of DIIS residual : -0.65121455E-07. + transposing abij + The total correlation energy is -0.149224408098 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.38166575E-07. + Largest element of DIIS residual : -0.25282591E-07. + transposing abij + The total correlation energy is -0.149224424765 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.14525745E-07. + Largest element of DIIS residual : -0.27000368E-08. + transposing abij + The total correlation energy is -0.149224433314 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.82511532E-08. + Largest element of DIIS residual : 0.72143057E-09. + transposing abij + The total correlation energy is -0.149224433191 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.21729222E-07. + Largest element of DIIS residual : -0.61435925E-09. + transposing abij + The total correlation energy is -0.149224434618 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.97499656E-08. + Largest element of DIIS residual : -0.81052289E-09. + transposing abij + The total correlation energy is -0.149224435083 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.60934532E-08. + Largest element of DIIS residual : -0.66958928E-09. + transposing abij + The total correlation energy is -0.149224435555 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.20042707E-08. + Largest element of DIIS residual : 0.95309084E-10. + transposing abij + The total correlation energy is -0.149224435430 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.19244421E-08. + Largest element of DIIS residual : -0.34939096E-10. + transposing abij + The total correlation energy is -0.149224435501 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.70939201E-09. + Largest element of DIIS residual : -0.11965229E-10. + transposing abij + The total correlation energy is -0.149224435543 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.96805081E-10. + Largest element of DIIS residual : 0.16307317E-11. + Amplitude equations converged in 20iterations. + The total correlation energy is -0.149224435539 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 4 ] 0.01203 [ 2 14 ]-0.01065 [ 2 10 ] 0.00984 +[ 2 7 ]-0.00963 [ 2 8 ] 0.00919 [ 2 20 ] 0.00610 +[ 2 6 ]-0.00540 [ 2 19 ]-0.00355 [ 3 65 ]-0.00180 +[ 3 61 ] 0.00148 [ 2 30 ]-0.00145 [ 3 68 ] 0.00131 +[ 3 62 ] 0.00116 [ 1 19 ]-0.00079 [ 1 20 ] 0.00076 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 153 symmetry allowed elements): 0.0250052854. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 212 168] 0.01028 [ 3 2 144 100] 0.01028 [ 3 2 141 100]-0.00970 +[ 3 2 209 168]-0.00970 [ 3 2 68 10]-0.00613 [ 3 2 65 10] 0.00596 +[ 3 2 140 100] 0.00593 [ 3 2 208 168] 0.00593 [ 3 2 215 168]-0.00568 +[ 3 2 147 100]-0.00568 [ 3 2 65 4] 0.00486 [ 3 2 68 19] 0.00453 +[ 3 2 68 4]-0.00452 [ 3 2 61 10]-0.00449 [ 3 2 65 7]-0.00444 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 14973 symmetry allowed elements): 0.0322773592. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 14 ] 0.02023 [ 2 8 ]-0.01812 [ 2 20 ]-0.01113 +[ 2 5 ] 0.01037 [ 2 29 ] 0.00256 [ 2 18 ]-0.00120 +[ 1 20 ]-0.00086 [ 2 3 ]-0.00084 [ 1 29 ] 0.00071 +[ 1 14 ] 0.00063 [ 2 17 ] 0.00042 [ 1 39 ]-0.00034 +[ 1 8 ]-0.00033 [ 2 30 ] 0.00029 [ 1 9 ]-0.00026 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 114 symmetry allowed elements): 0.0313129622. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 74 60]-0.00168 [ 2 1 80 60] 0.00161 [ 2 1 120 100] 0.00153 +[ 2 1 188 168] 0.00153 [ 2 1 182 168]-0.00151 [ 2 1 114 100]-0.00151 +[ 2 1 68 60] 0.00102 [ 2 1 188 176] 0.00086 [ 2 1 120 108] 0.00086 +[ 2 1 80 68] 0.00085 [ 2 1 176 168] 0.00084 [ 2 1 108 100] 0.00084 +[ 2 1 80 65]-0.00072 [ 2 1 86 60]-0.00071 [ 2 1 126 100]-0.00071 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0057882094. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 168 168]-0.13722 [ 2 2 100 100]-0.13722 [ 3 2 14 60] 0.02920 +[ 3 2 8 60]-0.02709 [ 3 2 212 168] 0.02587 [ 3 2 144 100] 0.02587 +[ 3 2 141 100]-0.02378 [ 3 2 209 168]-0.02378 [ 2 2 100 101]-0.01847 +[ 2 2 168 169]-0.01847 [ 2 2 169 168]-0.01747 [ 2 2 101 100]-0.01747 +[ 3 2 6 60] 0.01647 [ 3 2 168 212] 0.01610 [ 3 2 100 144] 0.01610 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 62226 symmetry allowed elements): 0.2262912219. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.122534333184 -52.938375468003 DIIS + 1 -0.137499963644 -52.953341098462 DIIS + 2 -0.143543400933 -52.959384535752 DIIS + 3 -0.148809885763 -52.964651020582 DIIS + 4 -0.149121788298 -52.964962923116 DIIS + 5 -0.149225910945 -52.965067045764 DIIS + 6 -0.149221984775 -52.965063119594 DIIS + 7 -0.149223565738 -52.965064700556 DIIS + 8 -0.149224206382 -52.965065341201 DIIS + 9 -0.149224332752 -52.965065467571 DIIS + 10 -0.149224382751 -52.965065517570 DIIS + 11 -0.149224408098 -52.965065542917 DIIS + 12 -0.149224424765 -52.965065559583 DIIS + 13 -0.149224433314 -52.965065568133 DIIS + 14 -0.149224433191 -52.965065568010 DIIS + 15 -0.149224434618 -52.965065569437 DIIS + 16 -0.149224435083 -52.965065569901 DIIS + 17 -0.149224435555 -52.965065570374 DIIS + 18 -0.149224435430 -52.965065570248 DIIS + 19 -0.149224435501 -52.965065570319 DIIS + 20 -0.149224435539 -52.965065570358 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.81584113481857 a.u. + The correlation energy is -0.14922443553894 a.u. + The total energy is -52.96506557035751 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 5857.12/ 6049.13 seconds. +--executable xvcc finished with status 0 in 6049.36 seconds (walltime). + The final electronic energy is -52.965065570357510 a.u. + This computation required 6557.77 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDpT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDpT.txt new file mode 100644 index 0000000..06de596 --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCV6Z-EMOLP_CCSDpT.txt @@ -0,0 +1,2130 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra354 + Sun 24 Mar 2024 01:41:29 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCV6Z-EMOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 279 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.21/ 2.20 seconds. +--executable xjoda finished with status 0 in 2.56 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 22 13 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 246.262000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.187000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 62.6260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.5810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.9260000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 16 12 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.14800000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.969600000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.439900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.197800000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.603000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 270.142000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 123.465000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 56.4280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 25.7900000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.7870000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 10 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 199.920000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 87.1110000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 37.9570000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.5390000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 105.346000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.5300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 13.3700000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 67.1880000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3600000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 52.0500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 1.1714440624 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : S + OFFSET WITHIN ANGULAR MOMENTUM : 2 + : 3.7623155081 + BASIS FUNCTION NOT NORMALIZED: + CENTER (AS ORDERED IN MOL FILE): 1 + ANGULAR MOMENTUM TYPE : P + OFFSET WITHIN ANGULAR MOMENTUM : 1 + : 9.9907394657 + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.19/ 0.19 SECONDS. + @TWOEL-I, 1840768 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17046861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 9616124 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 42389562 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 70893315. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 231.98/ 232.87 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 232.21/ 233.18 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 233.22 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.09 seconds. +--executable xvmol2ja finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 279 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 59 + 2 40 + 3 40 + 4 28 + 5 40 + 6 28 + 7 28 + 8 16 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 5506270 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 42 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.033941274274049 0.9411126112D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774578517521199 0.4855312368D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.815020045399997 0.4961339209D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815815924415347 0.8647510569D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815840603213466 0.2391070061D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815841126734711 0.3600592086D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815841134694672 0.3338594040D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815841134816587 0.7428583097D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815841134818591 0.1152075335D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815841134818662 0.6112258834D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815841134818690 0.3390813408D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815841134818761 0.3952889127D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000002 + total beta spin electron number: 2.00000000000002 + E(ROHF)= -52.815841134818953 0.5020361904D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 14 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 4 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1399412207 -466.4015120111 Ag Ag (1) + 2 2 -2.1529677432 -58.5852307080 Ag Ag (1) + 3 60 -1.7557474672 -47.7763174825 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 100 -1.0384932289 -28.2588374090 u B3u (3) + 5 168 -1.0384932289 -28.2588374090 u B1u (5) + 6 3 -0.3987130036 -10.8495324088 Ag Ag (1) + 7 61 -0.3168545051 -8.6220494205 Au B2u (2) + 8 169 -0.3067356632 -8.3467017345 u B1u (5) + 9 101 -0.3067356632 -8.3467017345 u B3u (3) + 10 236 -0.2156129205 -5.8671258451 g B2g (7) + 11 4 -0.2156129205 -5.8671258451 g Ag (1) + 12 140 -0.2133796697 -5.8063560021 g B1g (4) + 13 208 -0.2133796697 -5.8063560021 g B3g (6) + 14 5 -0.2125286003 -5.7831972253 Ag Ag (1) + 15 62 -0.1383569492 -3.7648839915 Au B2u (2) + 16 170 -0.1311220014 -3.5680110512 u B1u (5) + 17 102 -0.1311220014 -3.5680110512 u B3u (3) + 18 6 -0.1029419399 -2.8011925955 Ag Ag (1) + 19 171 0.0929742520 2.5299580171 u B1u (5) + 20 103 0.0929742520 2.5299580171 u B3u (3) + 21 63 0.0971166716 2.6426789860 u B2u (2) + 22 264 0.0971166716 2.6426789860 u Au (8) + 23 104 0.0996321074 2.7111274746 u B3u (3) + 24 172 0.0996321074 2.7111274746 u B1u (5) + 25 64 0.1004764653 2.7341036206 Au B2u (2) + 26 7 0.1413555817 3.8464809301 Ag Ag (1) + 27 209 0.1420590236 3.8656225577 g B3g (6) + 28 141 0.1420590236 3.8656225577 g B1g (4) + 29 237 0.1446837279 3.9370443909 g B2g (7) + 30 8 0.1446837279 3.9370443909 g Ag (1) + 31 65 0.2568622040 6.9895759131 Au B2u (2) + 32 173 0.2789651029 7.5910263715 u B1u (5) + 33 105 0.2789651029 7.5910263715 u B3u (3) + 34 9 0.7423195777 20.1995426341 Ag Ag (1) + 35 10 0.9579260580 26.0664932324 g Ag (1) + 36 238 0.9579260580 26.0664932324 g B2g (7) + 37 210 0.9644847952 26.2449655462 g B3g (6) + 38 142 0.9644847952 26.2449655462 g B1g (4) + 39 11 0.9691900742 26.3730026956 g Ag (1) + 40 239 0.9691900742 26.3730026957 g B2g (7) + 41 143 0.9720154714 26.4498856638 g B1g (4) + 42 211 0.9720154714 26.4498856638 g B3g (6) + 43 12 0.9729570503 26.4755073272 Ag Ag (1) + 44 174 1.0348436039 28.1595260645 u B1u (5) + 45 106 1.0348436039 28.1595260645 u B3u (3) + 46 265 1.0441756164 28.4134630336 u Au (8) + 47 66 1.0441756164 28.4134630336 u B2u (2) + 48 107 1.0497916405 28.5662828206 u B3u (3) + 49 175 1.0497916405 28.5662828206 u B1u (5) + 50 67 1.0516687012 28.6173602387 Au B2u (2) + 51 13 1.1212482384 30.5107157014 Ag Ag (1) + 52 212 1.1242561828 30.5925660307 g B3g (6) + 53 144 1.1242561828 30.5925660307 g B1g (4) + 54 14 1.1344493221 30.8699354509 g Ag (1) + 55 240 1.1344493221 30.8699354509 g B2g (7) + 56 68 1.5176086687 41.2962313348 Au B2u (2) + 57 108 1.5437611396 42.0078762476 u B3u (3) + 58 176 1.5437611396 42.0078762476 u B1u (5) + 59 109 2.6432755471 71.9271843453 u B3u (3) + 60 177 2.6432755471 71.9271843453 u B1u (5) + 61 69 2.6523351149 72.1737077162 B2u (2) + 62 266 2.6523351149 72.1737077162 Au (8) + 63 110 2.6594119907 72.3662792974 u B3u (3) + 64 178 2.6594119907 72.3662792974 u B1u (5) + 65 70 2.6644834659 72.5042811533 u B2u (2) + 66 267 2.6644834659 72.5042811533 u Au (8) + 67 111 2.6675330351 72.5872641504 u B3u (3) + 68 179 2.6675330351 72.5872641504 u B1u (5) + 69 71 2.6685506780 72.6149556216 Au B2u (2) + 70 180 3.2241897674 87.7346639163 u B1u (5) + 71 112 3.2241897674 87.7346639163 u B3u (3) + 72 72 3.2392349670 88.1440646103 u B2u (2) + 73 268 3.2392349670 88.1440646103 u Au (8) + 74 181 3.2482597507 88.3896414595 u B1u (5) + 75 113 3.2482597507 88.3896414595 u B3u (3) + 76 73 3.2512690437 88.4715284846 Au B2u (2) + 77 241 3.4021336831 92.5767640285 g Ag (7) + 78 15 3.4021336831 92.5767640285 g B2g (1) + 79 213 3.4172840394 92.9890261834 g B3g (6) + 80 145 3.4172840394 92.9890261834 g B1g (4) + 81 242 3.4280538907 93.2820887354 g B2g (7) + 82 16 3.4280538907 93.2820887354 g Ag (1) + 83 214 3.4344754558 93.4568284050 g B3g (6) + 84 146 3.4344754558 93.4568284050 g B1g (4) + 85 17 3.4366053473 93.5147856988 Ag Ag (1) + 86 18 3.5259203402 95.9451702140 Ag Ag (1) + 87 215 3.6520472202 99.3772571043 g B3g (6) + 88 147 3.6520472202 99.3772571043 g B1g (4) + 89 19 3.6522009703 99.3814408569 Ag Ag (1) + 90 243 3.6539489414 99.4290055671 g B2g (7) + 91 20 3.6539489414 99.4290055671 g Ag (1) + 92 74 4.8561068921 132.1413864733 Au B2u (2) + 93 114 4.8562070338 132.1441114659 u B3u (3) + 94 182 4.8562070338 132.1441114659 u B1u (5) + 95 244 6.2381997893 169.7500461914 XXXX XXXX (7) + 96 21 6.2381997893 169.7500461914 XXXX XXXX (1) + 97 148 6.2513223699 170.1071297648 XXXX XXXX (4) + 98 216 6.2513223699 170.1071297648 XXXX XXXX (6) + 99 245 6.2620960408 170.4002962538 g B2g (7) + 100 22 6.2620960408 170.4002962538 g Ag (1) + 101 217 6.2704988094 170.6289472115 g B3g (6) + 102 149 6.2704988094 170.6289472115 g B1g (4) + 103 246 6.2765133324 170.7926107025 g B2g (7) + 104 23 6.2765133324 170.7926107025 g Ag (1) + 105 218 6.2801270910 170.8909460733 g B3g (6) + 106 150 6.2801270910 170.8909460733 g B1g (4) + 107 24 6.2813325207 170.9237474828 Ag Ag (1) + 108 115 7.2962039828 198.5398039395 u B3u (3) + 109 183 7.2962039828 198.5398039395 u B1u (5) + 110 75 7.3153029646 199.0595136577 B2u (2) + 111 269 7.3153029646 199.0595136577 Au (8) + 112 116 7.3302114164 199.4651932552 u B3u (3) + 113 184 7.3302114164 199.4651932552 u B1u (5) + 114 76 7.3408892156 199.7557509417 u B2u (2) + 115 270 7.3408892156 199.7557509417 u Au (8) + 116 185 7.3473074971 199.9304012600 u B1u (5) + 117 117 7.3473074971 199.9304012600 u B3u (3) + 118 77 7.3494488618 199.9886707571 Au B2u (2) + 119 186 8.0933363160 220.2308774789 u B1u (5) + 120 118 8.0933363160 220.2308774789 u B3u (3) + 121 78 8.1186024386 220.9184036280 u B2u (2) + 122 271 8.1186024386 220.9184036280 u Au (8) + 123 187 8.1337725006 221.3312020009 u B1u (5) + 124 119 8.1337725006 221.3312020009 u B3u (3) + 125 79 8.1388317923 221.4688723272 Au B2u (2) + 126 247 8.9927187127 244.7043167007 g B2g (7) + 127 25 8.9927187127 244.7043167007 g Ag (1) + 128 219 9.0188964580 245.4166493644 g B3g (6) + 129 151 9.0188964580 245.4166493644 g B1g (4) + 130 248 9.0375510523 245.9242666814 g B2g (7) + 131 26 9.0375510523 245.9242666814 g Ag (1) + 132 152 9.0487242878 246.2283058750 g B1g (4) + 133 220 9.0487242878 246.2283058750 g B3g (6) + 134 27 9.0524452912 246.3295595270 Ag Ag (1) + 135 249 9.9094496837 269.6498346263 g B2g (7) + 136 28 9.9094496837 269.6498346263 g Ag (1) + 137 153 9.9307226945 270.2287026800 g B1g (4) + 138 221 9.9307226945 270.2287026800 g B3g (6) + 139 29 9.9379138668 270.4243844264 Ag Ag (1) + 140 30 11.7373914885 319.3906599089 Ag Ag (1) + 141 120 13.2253849226 359.8810197405 u B3u (3) + 142 188 13.2253849226 359.8810197405 u B1u (5) + 143 80 13.2588773929 360.7923961922 Au B2u (2) + 144 250 16.0732481738 437.3753185404 XXXX XXXX (7) + 145 31 16.0732481738 437.3753185404 XXXX XXXX (1) + 146 154 16.0975791043 438.0373968188 XXXX XXXX (4) + 147 222 16.0975791043 438.0373968188 XXXX XXXX (6) + 148 32 16.1175400051 438.5805605426 g Ag (1) + 149 251 16.1175400051 438.5805605426 g B2g (7) + 150 223 16.1330988084 439.0039371052 g B3g (6) + 151 155 16.1330988084 439.0039371052 g B1g (4) + 152 33 16.1442303542 439.3068418669 g Ag (1) + 153 252 16.1442303542 439.3068418669 g B2g (7) + 154 224 16.1509165519 439.4887825547 g B3g (6) + 155 156 16.1509165519 439.4887825547 g B1g (4) + 156 34 16.1531464986 439.5494624888 Ag Ag (1) + 157 121 18.8945828978 514.1477394139 u B3u (3) + 158 189 18.8945828978 514.1477394139 u B1u (5) + 159 272 18.9252758618 514.9829374263 Au (8) + 160 81 18.9252758618 514.9829374263 B2u (2) + 161 122 18.9491477411 515.6325242861 u B3u (3) + 162 190 18.9491477411 515.6325242861 u B1u (5) + 163 82 18.9662053708 516.0966859871 u B2u (2) + 164 273 18.9662053708 516.0966859871 u Au (8) + 165 123 18.9764438996 516.3752905213 u B3u (3) + 166 191 18.9764438996 516.3752905213 u B1u (5) + 167 83 18.9798575231 516.4681799388 Au B2u (2) + 168 192 19.2884594370 524.8656649361 u B1u (5) + 169 124 19.2884594370 524.8656649361 u B3u (3) + 170 274 19.3238349060 525.8282803865 u Au (8) + 171 84 19.3238349060 525.8282803865 u B2u (2) + 172 193 19.3451027548 526.4070079739 u B1u (5) + 173 125 19.3451027548 526.4070079739 u B3u (3) + 174 85 19.3521992866 526.6001144207 Au B2u (2) + 175 253 22.4854210100 611.8594120145 g B2g (7) + 176 35 22.4854210100 611.8594120145 g Ag (1) + 177 157 22.5204399112 612.8123247606 g B1g (4) + 178 225 22.5204399112 612.8123247606 g B3g (6) + 179 254 22.5454814103 613.4937385925 g B2g (7) + 180 36 22.5454814103 613.4937385925 g Ag (1) + 181 158 22.5605174585 613.9028902648 g B1g (4) + 182 226 22.5605174585 613.9028902648 g B3g (6) + 183 37 22.5655313297 614.0393246366 Ag Ag (1) + 184 255 25.3929889478 690.9783579301 g B2g (7) + 185 38 25.3929889478 690.9783579301 g Ag (1) + 186 159 25.4312993159 692.0208360458 g B1g (4) + 187 227 25.4312993159 692.0208360458 g B3g (6) + 188 39 25.4441033188 692.3692506758 Ag Ag (1) + 189 40 33.3773482005 908.2438187591 Ag Ag (1) + 190 126 34.4380529025 937.1070610800 u B3u (3) + 191 194 34.4380529025 937.1070610800 u B1u (5) + 192 86 34.4877518397 938.4594379152 Au B2u (2) + 193 195 57.5725923359 1566.6298833830 u B1u (5) + 194 127 57.5725923359 1566.6298833830 u B3u (3) + 195 87 57.6067222981 1567.5586068714 u B2u (2) + 196 275 57.6067222981 1567.5586068714 u Au (8) + 197 196 57.6272045835 1568.1159581918 u B1u (5) + 198 128 57.6272045835 1568.1159581918 u B3u (3) + 199 88 57.6340327432 1568.3017618645 Au B2u (2) + 200 256 64.5104301676 1755.4180485896 g B2g (7) + 201 41 64.5104301676 1755.4180485896 g Ag (1) + 202 160 64.5493854699 1756.4780762559 g B1g (4) + 203 228 64.5493854699 1756.4780762559 g B3g (6) + 204 42 64.5623681026 1756.8313516508 Ag Ag (1) + 205 43 84.2878234782 2293.5882806156 Ag Ag (1) + 206 129 85.9819737870 2339.6884542081 u B3u (3) + 207 197 85.9819737871 2339.6884542082 u B1u (5) + 208 89 86.0283482855 2340.9503684668 Au B2u (2) + 209 257 101.5559404901 2763.4776332233 g B2g (7) + 210 44 101.5559404901 2763.4776332233 g Ag (1) + 211 229 101.5837583455 2764.2345955511 g B3g (6) + 212 161 101.5837583455 2764.2345955511 g B1g (4) + 213 258 101.6036350753 2764.7754688690 g B2g (7) + 214 45 101.6036350753 2764.7754688690 g Ag (1) + 215 162 101.6155638481 2765.1000672766 g B1g (4) + 216 230 101.6155638481 2765.1000672766 g B3g (6) + 217 46 101.6195405616 2765.2082791527 Ag Ag (1) + 218 259 160.2452004340 4360.4935870193 g B2g (7) + 219 47 160.2452004340 4360.4935870193 g Ag (1) + 220 163 160.2746263705 4361.2943074600 g B1g (4) + 221 231 160.2746263705 4361.2943074600 g B3g (6) + 222 48 160.2844276518 4361.5610138827 Ag Ag (1) + 223 130 175.1425678375 4765.8715630861 u B3u (3) + 224 198 175.1425678375 4765.8715630861 u B1u (5) + 225 90 175.1657629378 4766.5027338536 u B2u (2) + 226 276 175.1657629378 4766.5027338536 u Au (8) + 227 199 175.1796776992 4766.8813737612 u B1u (5) + 228 131 175.1796776992 4766.8813737612 u B3u (3) + 229 91 175.1843155753 4767.0075767870 Au B2u (2) + 230 49 195.5819407237 5322.0551751494 Ag Ag (1) + 231 132 206.0015326653 5605.5866863441 u B3u (3) + 232 200 206.0015326653 5605.5866863441 u B1u (5) + 233 92 206.0352304089 5606.5036485638 Au B2u (2) + 234 201 319.1007628422 8683.1732009321 u B1u (5) + 235 133 319.1007628422 8683.1732009321 u B3u (3) + 236 277 319.1168642535 8683.6113426086 Au (8) + 237 93 319.1168642535 8683.6113426086 B2u (2) + 238 202 319.1293886233 8683.9521480371 u B1u (5) + 239 134 319.1293886233 8683.9521480371 u B3u (3) + 240 278 319.1383351643 8684.1955957939 u Au (8) + 241 94 319.1383351643 8684.1955957940 u B2u (2) + 242 203 319.1437033140 8684.3416705720 u B1u (5) + 243 135 319.1437033140 8684.3416705721 u B3u (3) + 244 95 319.1454927347 8684.3903631855 Au B2u (2) + 245 50 372.9134367967 10147.4905036867 g Ag (1) + 246 260 372.9134367967 10147.4905036868 g B2g (7) + 247 232 372.9277342796 10147.8795579762 g B3g (6) + 248 164 372.9277342796 10147.8795579762 g B1g (4) + 249 261 372.9379470900 10148.1574626761 g B2g (7) + 250 51 372.9379470900 10148.1574626761 g Ag (1) + 251 233 372.9440749057 10148.3242090183 g B3g (6) + 252 165 372.9440749057 10148.3242090183 g B1g (4) + 253 52 372.9461175326 10148.3797917205 Ag Ag (1) + 254 53 392.2289029197 10673.0910579095 g Ag (1) + 255 262 392.2289029197 10673.0910579095 g B2g (7) + 256 166 392.2469135393 10673.5811517857 g B1g (4) + 257 234 392.2469135393 10673.5811517857 g B3g (6) + 258 54 392.2529132149 10673.7444112582 Ag Ag (1) + 259 55 436.7115130525 11883.5244168663 Ag Ag (1) + 260 136 487.8124458563 13274.0514914881 u B3u (3) + 261 204 487.8124458563 13274.0514914883 u B1u (5) + 262 96 487.8327051146 13274.6027739317 Au B2u (2) + 263 205 530.2509810579 14428.8627437940 u B1u (5) + 264 137 530.2509810579 14428.8627437940 u B3u (3) + 265 279 530.2623739504 14429.1727601580 u Au (8) + 266 97 530.2623739504 14429.1727601581 u B2u (2) + 267 138 530.2692109175 14429.3588034923 u B3u (3) + 268 206 530.2692109175 14429.3588034924 u B1u (5) + 269 98 530.2714901125 14429.4208235416 Au B2u (2) + 270 56 981.0452661939 26695.5988711578 Ag Ag (1) + 271 263 982.6207153913 26738.4690232959 g B2g (7) + 272 57 982.6207153913 26738.4690232959 g Ag (1) + 273 167 982.6294784622 26738.7074785770 g B1g (4) + 274 235 982.6294784622 26738.7074785771 g B3g (6) + 275 58 982.6324357644 26738.7879508622 Ag Ag (1) + 276 139 1179.6236690749 32099.1919269107 u B3u (3) + 277 207 1179.6236690749 32099.1919269108 u B1u (5) + 278 99 1179.6334833222 32099.4589861569 Au B2u (2) + 279 59 3154.3445871062 85834.0799354608 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0956299046 -465.1957397999 Ag Ag (1) + 2 2 -1.9910753898 -54.1799158089 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 100 -0.9972106945 -27.1354825398 u B3u (3) + 4 168 -0.9972106945 -27.1354825398 u B1u (5) + 5 60 -0.9153045841 -24.9067039649 Au B2u (2) + 6 3 -0.3919843615 -10.6664367463 Ag Ag (1) + 7 101 -0.3040069796 -8.2724504780 u B3u (3) + 8 169 -0.3040069796 -8.2724504780 u B1u (5) + 9 61 -0.2926450061 -7.9632754621 Au B2u (2) + 10 236 -0.2147409926 -5.8433994823 g B2g (7) + 11 4 -0.2147409926 -5.8433994823 g Ag (1) + 12 208 -0.2070856071 -5.6350858515 g B3g (6) + 13 140 -0.2070856071 -5.6350858515 g B1g (4) + 14 5 -0.2045977021 -5.5673865145 Ag Ag (1) + 15 102 -0.1291066513 -3.5131705893 u B3u (3) + 16 170 -0.1291066513 -3.5131705893 u B1u (5) + 17 62 -0.1205407359 -3.2800801789 Au B2u (2) + 18 6 -0.0960424227 -2.6134471880 Ag Ag (1) + 19 171 0.0931325316 2.5342650251 u B1u (5) + 20 103 0.0931325316 2.5342650251 u B3u (3) + 21 63 0.0979381436 2.6650323759 u B2u (2) + 22 264 0.0979381436 2.6650323759 u Au (8) + 23 172 0.1008452639 2.7441391399 u B1u (5) + 24 104 0.1008452639 2.7441391399 u B3u (3) + 25 64 0.1018210050 2.7706904055 Au B2u (2) + 26 237 0.1478407975 4.0229526223 g B2g (7) + 27 7 0.1478407975 4.0229526223 g Ag (1) + 28 209 0.1651136266 4.4929701987 g B3g (6) + 29 141 0.1651136266 4.4929701987 g B1g (4) + 30 8 0.1707570757 4.6465362557 Ag Ag (1) + 31 173 0.2852066264 7.7608668588 u B1u (5) + 32 105 0.2852066264 7.7608668588 u B3u (3) + 33 65 0.3102233140 8.4416055365 Au B2u (2) + 34 9 0.7628976519 20.7595005005 Ag Ag (1) + 35 10 0.9581748102 26.0732621255 g Ag (1) + 36 238 0.9581748102 26.0732621255 g B2g (7) + 37 210 0.9655851389 26.2749074200 g B3g (6) + 38 142 0.9655851389 26.2749074200 g B1g (4) + 39 11 0.9709289616 26.4203202288 g Ag (1) + 40 239 0.9709289616 26.4203202288 g B2g (7) + 41 211 0.9741573503 26.5081691510 g B3g (6) + 42 143 0.9741573503 26.5081691510 g B1g (4) + 43 12 0.9752373526 26.5375575071 Ag Ag (1) + 44 174 1.0363421399 28.2003033023 u B1u (5) + 45 106 1.0363421399 28.2003033023 u B3u (3) + 46 66 1.0518955197 28.6235322836 u B2u (2) + 47 265 1.0518955197 28.6235322836 u Au (8) + 48 107 1.0612406707 28.8778267695 u B3u (3) + 49 175 1.0612406707 28.8778267695 u B1u (5) + 50 67 1.0643731834 28.9630667750 Au B2u (2) + 51 13 1.1422867564 31.0832028814 g Ag (1) + 52 240 1.1422867564 31.0832028814 g B2g (7) + 53 212 1.1778263271 32.0502837665 g B3g (6) + 54 144 1.1778263271 32.0502837665 g B1g (4) + 55 14 1.1895813551 32.3701543397 Ag Ag (1) + 56 108 1.5554325719 42.3254720658 u B3u (3) + 57 176 1.5554325719 42.3254720658 u B1u (5) + 58 68 1.6046563474 43.6649190940 Au B2u (2) + 59 109 2.6436552273 71.9375159671 u B3u (3) + 60 177 2.6436552273 71.9375159671 u B1u (5) + 61 69 2.6538641363 72.2153145041 B2u (2) + 62 266 2.6538641363 72.2153145041 Au (8) + 63 110 2.6618418939 72.4324003245 u B3u (3) + 64 178 2.6618418939 72.4324003245 u B1u (5) + 65 70 2.6675609497 72.5880237449 u B2u (2) + 66 267 2.6675609497 72.5880237449 u Au (8) + 67 111 2.6710008056 72.6816269820 u B3u (3) + 68 179 2.6710008056 72.6816269820 u B1u (5) + 69 71 2.6721488440 72.7128666973 Au B2u (2) + 70 180 3.2286356219 87.8556417651 u B1u (5) + 71 112 3.2286356219 87.8556417651 u B3u (3) + 72 72 3.2613474026 88.7457745732 u B2u (2) + 73 268 3.2613474026 88.7457745732 u Au (8) + 74 181 3.2810865711 89.2829046546 u B1u (5) + 75 113 3.2810865711 89.2829046546 u B3u (3) + 76 73 3.2876967920 89.4627779096 Au B2u (2) + 77 15 3.4038569501 92.6236565075 g Ag (1) + 78 241 3.4038569501 92.6236565075 g B2g (7) + 79 213 3.4248077740 93.1937574090 g B3g (6) + 80 145 3.4248077740 93.1937574090 g B1g (4) + 81 242 3.4398935597 93.6042625084 g B2g (7) + 82 16 3.4398935597 93.6042625084 g Ag (1) + 83 214 3.4490053310 93.8522064115 g B3g (6) + 84 146 3.4490053310 93.8522064115 g B1g (4) + 85 17 3.4520531056 93.9351405733 Ag Ag (1) + 86 18 3.5587217337 96.8377415091 Ag Ag (1) + 87 243 3.6651800379 99.7346192423 g B2g (7) + 88 19 3.6651800379 99.7346192423 g Ag (1) + 89 215 3.7208722153 101.2500804324 g B3g (6) + 90 147 3.7208722153 101.2500804324 g B1g (4) + 91 20 3.7404819708 101.7836890074 Ag Ag (1) + 92 114 4.8710144851 132.5470427021 u B3u (3) + 93 182 4.8710144851 132.5470427022 u B1u (5) + 94 74 4.9448233534 134.5554841145 Au B2u (2) + 95 244 6.2388464739 169.7676433743 XXXX XXXX (7) + 96 21 6.2388464739 169.7676433743 XXXX XXXX (1) + 97 148 6.2537870936 170.1741983053 XXXX XXXX (4) + 98 216 6.2537870936 170.1741983053 XXXX XXXX (6) + 99 245 6.2660627428 170.5082357022 g B2g (7) + 100 22 6.2660627428 170.5082357022 g Ag (1) + 101 217 6.2756430021 170.7689278128 g B3g (6) + 102 149 6.2756430021 170.7689278128 g B1g (4) + 103 246 6.2825036810 170.9556163769 g B2g (7) + 104 23 6.2825036810 170.9556163769 g Ag (1) + 105 218 6.2866272041 171.0678231449 g B3g (6) + 106 150 6.2866272041 171.0678231449 g B1g (4) + 107 24 6.2880029040 171.1052578419 Ag Ag (1) + 108 115 7.2978723852 198.5852034782 u B3u (3) + 109 183 7.2978723852 198.5852034782 u B1u (5) + 110 75 7.3219474215 199.2403185205 B2u (2) + 111 269 7.3219474215 199.2403185205 Au (8) + 112 116 7.3407618042 199.7522839009 u B3u (3) + 113 184 7.3407618042 199.7522839009 u B1u (5) + 114 76 7.3542499518 200.1193150565 u B2u (2) + 115 270 7.3542499518 200.1193150565 u Au (8) + 116 117 7.3623629515 200.3400810045 u B3u (3) + 117 185 7.3623629515 200.3400810045 u B1u (5) + 118 77 7.3650706751 200.4137619082 Au B2u (2) + 119 186 8.1001078468 220.4151401997 u B1u (5) + 120 118 8.1001078468 220.4151401997 u B3u (3) + 121 78 8.1504460428 221.7849121529 u B2u (2) + 122 271 8.1504460428 221.7849121529 u Au (8) + 123 187 8.1808337304 222.6118031699 u B1u (5) + 124 119 8.1808337304 222.6118031699 u B3u (3) + 125 79 8.1909993435 222.8884235659 Au B2u (2) + 126 247 8.9966754557 244.8119851515 g B2g (7) + 127 25 8.9966754557 244.8119851515 g Ag (1) + 128 151 9.0357399571 245.8749842763 g B1g (4) + 129 219 9.0357399571 245.8749842763 g B3g (6) + 130 248 9.0637582080 246.6373996431 g B2g (7) + 131 26 9.0637582080 246.6373996431 g Ag (1) + 132 220 9.0806292195 247.0964832044 g B3g (6) + 133 152 9.0806292195 247.0964832044 g B1g (4) + 134 27 9.0862641109 247.2498163965 Ag Ag (1) + 135 249 9.9204840856 269.9500959672 g B2g (7) + 136 28 9.9204840856 269.9500959672 g Ag (1) + 137 221 9.9895480708 271.8294225463 g B3g (6) + 138 153 9.9895480708 271.8294225463 g B1g (4) + 139 29 10.0126922598 272.4592079489 Ag Ag (1) + 140 30 11.7678217843 320.2187103544 Ag Ag (1) + 141 120 13.2388996597 360.2487744336 u B3u (3) + 142 188 13.2388996597 360.2487744336 u B1u (5) + 143 80 13.3255253615 362.6059796189 Au B2u (2) + 144 31 16.0750474807 437.4242801702 XXXX XXXX (1) + 145 250 16.0750474807 437.4242801702 XXXX XXXX (7) + 146 154 16.1044305173 438.2238332436 XXXX XXXX (4) + 147 222 16.1044305173 438.2238332436 XXXX XXXX (6) + 148 32 16.1285572037 438.8803537584 g Ag (1) + 149 251 16.1285572037 438.8803537584 g B2g (7) + 150 223 16.1473765310 439.3924536900 g B3g (6) + 151 155 16.1473765310 439.3924536900 g B1g (4) + 152 252 16.1608481625 439.7590354200 g B2g (7) + 153 33 16.1608481625 439.7590354200 g Ag (1) + 154 224 16.1689429188 439.9793049358 g B3g (6) + 155 156 16.1689429188 439.9793049359 g B1g (4) + 156 34 16.1716431414 440.0527817290 Ag Ag (1) + 157 121 18.8977627658 514.2342680226 u B3u (3) + 158 189 18.8977627658 514.2342680226 u B1u (5) + 159 272 18.9379341598 515.3273872268 Au (8) + 160 81 18.9379341598 515.3273872268 B2u (2) + 161 122 18.9690975583 516.1753864105 u B3u (3) + 162 190 18.9690975583 516.1753864105 u B1u (5) + 163 273 18.9913540532 516.7810164259 u Au (8) + 164 82 18.9913540532 516.7810164259 u B2u (2) + 165 123 19.0047132388 517.1445383493 u B3u (3) + 166 191 19.0047132388 517.1445383493 u B1u (5) + 167 83 19.0091676521 517.2657490975 Au B2u (2) + 168 192 19.2952847359 525.0513907597 u B1u (5) + 169 124 19.2952847359 525.0513907597 u B3u (3) + 170 274 19.3541551862 526.6533371541 u Au (8) + 171 84 19.3541551862 526.6533371541 u B2u (2) + 172 125 19.3896354631 527.6188045733 u B3u (3) + 173 193 19.3896354631 527.6188045733 u B1u (5) + 174 85 19.4014898590 527.9413790833 Au B2u (2) + 175 253 22.4901400152 611.9878226727 g B2g (7) + 176 35 22.4901400152 611.9878226727 g Ag (1) + 177 157 22.5401998598 613.3500202965 g B1g (4) + 178 225 22.5401998598 613.3500202965 g B3g (6) + 179 36 22.5760724642 614.3261634884 g Ag (1) + 180 254 22.5760724642 614.3261634884 g B2g (7) + 181 158 22.5976443618 614.9131646662 g B1g (4) + 182 226 22.5976443618 614.9131646662 g B3g (6) + 183 37 22.6048432675 615.1090568485 Ag Ag (1) + 184 255 25.4009859082 691.1959662870 g B2g (7) + 185 38 25.4009859082 691.1959662870 g Ag (1) + 186 227 25.4689254654 693.0446956255 g B3g (6) + 187 159 25.4689254654 693.0446956255 g B1g (4) + 188 39 25.4916556245 693.6632147002 Ag Ag (1) + 189 40 33.3958221454 908.7465203578 Ag Ag (1) + 190 126 34.4470952289 937.3531152902 u B3u (3) + 191 194 34.4470952289 937.3531152902 u B1u (5) + 192 86 34.5267257728 939.5199725507 Au B2u (2) + 193 195 57.5766005883 1566.7389534781 u B1u (5) + 194 127 57.5766005883 1566.7389534781 u B3u (3) + 195 87 57.6242779027 1568.0363191597 u B2u (2) + 196 275 57.6242779027 1568.0363191597 u Au (8) + 197 196 57.6528999033 1568.8151633913 u B1u (5) + 198 128 57.6528999033 1568.8151633913 u B3u (3) + 199 88 57.6624432658 1569.0748514873 Au B2u (2) + 200 256 64.5148198043 1755.5374966763 g B2g (7) + 201 41 64.5148198043 1755.5374966763 g Ag (1) + 202 228 64.5681881282 1756.9897226007 g B3g (6) + 203 160 64.5681881282 1756.9897226007 g B1g (4) + 204 42 64.5859765309 1757.4737696462 Ag Ag (1) + 205 43 84.2969959668 2293.8378767206 Ag Ag (1) + 206 129 85.9867075781 2339.8172672115 u B3u (3) + 207 197 85.9867075781 2339.8172672115 u B1u (5) + 208 89 86.0469021836 2341.4552457009 Au B2u (2) + 209 257 101.5581898267 2763.5388407847 g B2g (7) + 210 44 101.5581898267 2763.5388407847 g Ag (1) + 211 161 101.5932873121 2764.4938919167 g B1g (4) + 212 229 101.5932873121 2764.4938919167 g B3g (6) + 213 258 101.6183695096 2765.1764132075 g B2g (7) + 214 45 101.6183695096 2765.1764132075 g Ag (1) + 215 162 101.6334238681 2765.5860631286 g B1g (4) + 216 230 101.6334238681 2765.5860631286 g B3g (6) + 217 46 101.6384428290 2765.7226359988 Ag Ag (1) + 218 259 160.2471563011 4360.5468088698 g B2g (7) + 219 47 160.2471563011 4360.5468088698 g Ag (1) + 220 231 160.2823891152 4361.5055424822 g B3g (6) + 221 163 160.2823891152 4361.5055424822 g B1g (4) + 222 48 160.2941238687 4361.8248613592 Ag Ag (1) + 223 130 175.1440360403 4765.9115149148 u B3u (3) + 224 198 175.1440360403 4765.9115149148 u B1u (5) + 225 90 175.1718127796 4766.6673584193 u B2u (2) + 226 276 175.1718127796 4766.6673584193 u Au (8) + 227 199 175.1884762311 4767.1207939852 u B1u (5) + 228 131 175.1884762311 4767.1207939853 u B3u (3) + 229 91 175.1940302926 4767.2719276824 Au B2u (2) + 230 49 195.5860624765 5322.1673337438 Ag Ag (1) + 231 132 206.0036260794 5605.6436510379 u B3u (3) + 232 200 206.0036260794 5605.6436510379 u B1u (5) + 233 92 206.0429288728 5606.7131344160 Au B2u (2) + 234 201 319.1013795301 8683.1899818625 u B1u (5) + 235 133 319.1013795301 8683.1899818625 u B3u (3) + 236 277 319.1193652445 8683.6793980331 Au (8) + 237 93 319.1193652445 8683.6793980331 B2u (2) + 238 134 319.1333555019 8684.0600922901 u B3u (3) + 239 202 319.1333555019 8684.0600922902 u B1u (5) + 240 278 319.1433492761 8684.3320367134 u Au (8) + 241 94 319.1433492762 8684.3320367134 u B2u (2) + 242 203 319.1493458341 8684.4952113507 u B1u (5) + 243 135 319.1493458341 8684.4952113508 u B3u (3) + 244 95 319.1513447356 8684.5496042272 Au B2u (2) + 245 50 372.9139899680 10147.5055562423 g Ag (1) + 246 260 372.9139899680 10147.5055562423 g B2g (7) + 247 164 372.9299705490 10147.9404099585 g B1g (4) + 248 232 372.9299705490 10147.9404099586 g B3g (6) + 249 51 372.9413856974 10148.2510319403 g Ag (1) + 250 261 372.9413856974 10148.2510319403 g B2g (7) + 251 165 372.9482349662 10148.4374100198 g B1g (4) + 252 233 372.9482349662 10148.4374100198 g B3g (6) + 253 52 372.9505180859 10148.4995368630 Ag Ag (1) + 254 53 392.2296418249 10673.1111645410 g Ag (1) + 255 262 392.2296418249 10673.1111645411 g B2g (7) + 256 166 392.2496951348 10673.6568428473 g B1g (4) + 257 234 392.2496951348 10673.6568428473 g B3g (6) + 258 54 392.2563749848 10673.8386108060 Ag Ag (1) + 259 55 436.7132121977 11883.5706529575 Ag Ag (1) + 260 136 487.8132506353 13274.0733906373 u B3u (3) + 261 204 487.8132506353 13274.0733906375 u B1u (5) + 262 96 487.8355453165 13274.6800597546 Au B2u (2) + 263 137 530.2513762105 14428.8734964423 u B3u (3) + 264 205 530.2513762105 14428.8734964423 u B1u (5) + 265 279 530.2639399542 14429.2153732871 u Au (8) + 266 97 530.2639399542 14429.2153732873 u B2u (2) + 267 138 530.2714797249 14429.4205408799 u B3u (3) + 268 206 530.2714797249 14429.4205408800 u B1u (5) + 269 98 530.2739932368 14429.4889370169 Au B2u (2) + 270 56 981.0458845259 26695.6156968264 Ag Ag (1) + 271 57 982.6209456644 26738.4752893452 g Ag (1) + 272 263 982.6209456644 26738.4752893452 g B2g (7) + 273 167 982.6303188269 26738.7303460639 g B1g (4) + 274 235 982.6303188269 26738.7303460639 g B3g (6) + 275 58 982.6334842024 26738.8164803082 Ag Ag (1) + 276 207 1179.6239337286 32099.1991285061 u B3u (5) + 277 139 1179.6239337286 32099.1991285061 u B1u (3) + 278 99 1179.6343936393 32099.4837571458 Au B2u (2) + 279 59 3154.3447516364 85834.0844125569 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 11.15/ 8.13 seconds. +--executable xvscf finished with status 0 in 8.16 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 1840768 AO integrals were read. + 2834344 MO integrals (Spin case AAAA) were written to HF2AA. + 2834344 MO integrals (Spin case BBBB) were written to HF2BB. + 5663104 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 9616124 AO integrals were read. + 12758975 MO integrals (Spin case AAAA) were written to HF2AA. + 12758976 MO integrals (Spin case BBBB) were written to HF2BB. + 25517951 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17046861 AO integrals were read. + 24232601 MO integrals (Spin case AAAA) were written to HF2AA. + 24232602 MO integrals (Spin case BBBB) were written to HF2BB. + 48431726 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 42389562 AO integrals were read. + 56067262 MO integrals (Spin case AAAA) were written to HF2AA. + 56067263 MO integrals (Spin case BBBB) were written to HF2BB. + 112134524 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1399412 1 141 0.1420590 4 + 2 -2.1529677 1 142 0.9644848 4 + 3 -1.7557475 2 143 0.9720155 4 + 4 -0.3987130 1 144 1.1242562 4 + 5 -0.2156129 1 145 3.4172840 4 + 6 -0.2125286 1 146 3.4344755 4 + 7 -0.1029419 1 147 3.6520472 4 + 8 0.1413556 1 148 6.2513224 4 + 9 0.1446837 1 149 6.2704988 4 + 10 0.7423196 1 150 6.2801271 4 + 11 0.9579261 1 151 9.0188965 4 + 12 0.9691901 1 152 9.0487243 4 + 13 0.9729571 1 153 9.9307227 4 + 14 1.1212482 1 154 16.0975791 4 + 15 1.1344493 1 155 16.1330988 4 + 16 3.4021337 1 156 16.1509166 4 + 17 3.4280539 1 157 22.5204399 4 + 18 3.4366053 1 158 22.5605175 4 + 19 3.5259203 1 159 25.4312993 4 + 20 3.6522010 1 160 64.5493855 4 + 21 3.6539489 1 161 101.5837583 4 + 22 6.2381998 1 162 101.6155638 4 + 23 6.2620960 1 163 160.2746264 4 + 24 6.2765133 1 164 372.9277343 4 + 25 6.2813325 1 165 372.9440749 4 + 26 8.9927187 1 166 392.2469135 4 + 27 9.0375511 1 167 982.6294785 4 + 28 9.0524453 1 168 -1.0384932 5 + 29 9.9094497 1 169 -0.3067357 5 + 30 9.9379139 1 170 -0.1311220 5 + 31 11.7373915 1 171 0.0929743 5 + 32 16.0732482 1 172 0.0996321 5 + 33 16.1175400 1 173 0.2789651 5 + 34 16.1442304 1 174 1.0348436 5 + 35 16.1531465 1 175 1.0497916 5 + 36 22.4854210 1 176 1.5437611 5 + 37 22.5454814 1 177 2.6432755 5 + 38 22.5655313 1 178 2.6594120 5 + 39 25.3929889 1 179 2.6675330 5 + 40 25.4441033 1 180 3.2241898 5 + 41 33.3773482 1 181 3.2482598 5 + 42 64.5104302 1 182 4.8562070 5 + 43 64.5623681 1 183 7.2962040 5 + 44 84.2878235 1 184 7.3302114 5 + 45 101.5559405 1 185 7.3473075 5 + 46 101.6036351 1 186 8.0933363 5 + 47 101.6195406 1 187 8.1337725 5 + 48 160.2452004 1 188 13.2253849 5 + 49 160.2844277 1 189 18.8945829 5 + 50 195.5819407 1 190 18.9491477 5 + 51 372.9134368 1 191 18.9764439 5 + 52 372.9379471 1 192 19.2884594 5 + 53 372.9461175 1 193 19.3451028 5 + 54 392.2289029 1 194 34.4380529 5 + 55 392.2529132 1 195 57.5725923 5 + 56 436.7115131 1 196 57.6272046 5 + 57 981.0452662 1 197 85.9819738 5 + 58 982.6207154 1 198 175.1425678 5 + 59 982.6324358 1 199 175.1796777 5 + 60 3154.3445871 1 200 206.0015327 5 + 61 -0.3168545 2 201 319.1007628 5 + 62 -0.1383569 2 202 319.1293886 5 + 63 0.0971167 2 203 319.1437033 5 + 64 0.1004765 2 204 487.8124459 5 + 65 0.2568622 2 205 530.2509811 5 + 66 1.0441756 2 206 530.2692109 5 + 67 1.0516687 2 207 1179.6236691 5 + 68 1.5176087 2 208 -0.2133797 6 + 69 2.6523351 2 209 0.1420590 6 + 70 2.6644835 2 210 0.9644848 6 + 71 2.6685507 2 211 0.9720155 6 + 72 3.2392350 2 212 1.1242562 6 + 73 3.2512690 2 213 3.4172840 6 + 74 4.8561069 2 214 3.4344755 6 + 75 7.3153030 2 215 3.6520472 6 + 76 7.3408892 2 216 6.2513224 6 + 77 7.3494489 2 217 6.2704988 6 + 78 8.1186024 2 218 6.2801271 6 + 79 8.1388318 2 219 9.0188965 6 + 80 13.2588774 2 220 9.0487243 6 + 81 18.9252759 2 221 9.9307227 6 + 82 18.9662054 2 222 16.0975791 6 + 83 18.9798575 2 223 16.1330988 6 + 84 19.3238349 2 224 16.1509166 6 + 85 19.3521993 2 225 22.5204399 6 + 86 34.4877518 2 226 22.5605175 6 + 87 57.6067223 2 227 25.4312993 6 + 88 57.6340327 2 228 64.5493855 6 + 89 86.0283483 2 229 101.5837583 6 + 90 175.1657629 2 230 101.6155638 6 + 91 175.1843156 2 231 160.2746264 6 + 92 206.0352304 2 232 372.9277343 6 + 93 319.1168643 2 233 372.9440749 6 + 94 319.1383352 2 234 392.2469135 6 + 95 319.1454927 2 235 982.6294785 6 + 96 487.8327051 2 236 -0.2156129 7 + 97 530.2623740 2 237 0.1446837 7 + 98 530.2714901 2 238 0.9579261 7 + 99 1179.6334833 2 239 0.9691901 7 + 100 -1.0384932 3 240 1.1344493 7 + 101 -0.3067357 3 241 3.4021337 7 + 102 -0.1311220 3 242 3.4280539 7 + 103 0.0929743 3 243 3.6539489 7 + 104 0.0996321 3 244 6.2381998 7 + 105 0.2789651 3 245 6.2620960 7 + 106 1.0348436 3 246 6.2765133 7 + 107 1.0497916 3 247 8.9927187 7 + 108 1.5437611 3 248 9.0375511 7 + 109 2.6432755 3 249 9.9094497 7 + 110 2.6594120 3 250 16.0732482 7 + 111 2.6675330 3 251 16.1175400 7 + 112 3.2241898 3 252 16.1442304 7 + 113 3.2482598 3 253 22.4854210 7 + 114 4.8562070 3 254 22.5454814 7 + 115 7.2962040 3 255 25.3929889 7 + 116 7.3302114 3 256 64.5104302 7 + 117 7.3473075 3 257 101.5559405 7 + 118 8.0933363 3 258 101.6036351 7 + 119 8.1337725 3 259 160.2452004 7 + 120 13.2253849 3 260 372.9134368 7 + 121 18.8945829 3 261 372.9379471 7 + 122 18.9491477 3 262 392.2289029 7 + 123 18.9764439 3 263 982.6207154 7 + 124 19.2884594 3 264 0.0971167 8 + 125 19.3451028 3 265 1.0441756 8 + 126 34.4380529 3 266 2.6523351 8 + 127 57.5725923 3 267 2.6644835 8 + 128 57.6272046 3 268 3.2392350 8 + 129 85.9819738 3 269 7.3153030 8 + 130 175.1425678 3 270 7.3408892 8 + 131 175.1796777 3 271 8.1186024 8 + 132 206.0015327 3 272 18.9252759 8 + 133 319.1007628 3 273 18.9662054 8 + 134 319.1293886 3 274 19.3238349 8 + 135 319.1437033 3 275 57.6067223 8 + 136 487.8124459 3 276 175.1657629 8 + 137 530.2509811 3 277 319.1168643 8 + 138 530.2692109 3 278 319.1383352 8 + 139 1179.6236691 3 279 530.2623740 8 + 140 -0.2133797 4 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.0956299 1 141 0.1651136 4 + 2 -1.9910754 1 142 0.9655851 4 + 3 -0.3919844 1 143 0.9741574 4 + 4 -0.2147410 1 144 1.1778263 4 + 5 -0.2045977 1 145 3.4248078 4 + 6 -0.0960424 1 146 3.4490053 4 + 7 0.1478408 1 147 3.7208722 4 + 8 0.1707571 1 148 6.2537871 4 + 9 0.7628977 1 149 6.2756430 4 + 10 0.9581748 1 150 6.2866272 4 + 11 0.9709290 1 151 9.0357400 4 + 12 0.9752374 1 152 9.0806292 4 + 13 1.1422868 1 153 9.9895481 4 + 14 1.1895814 1 154 16.1044305 4 + 15 3.4038570 1 155 16.1473765 4 + 16 3.4398936 1 156 16.1689429 4 + 17 3.4520531 1 157 22.5401999 4 + 18 3.5587217 1 158 22.5976444 4 + 19 3.6651800 1 159 25.4689255 4 + 20 3.7404820 1 160 64.5681881 4 + 21 6.2388465 1 161 101.5932873 4 + 22 6.2660627 1 162 101.6334239 4 + 23 6.2825037 1 163 160.2823891 4 + 24 6.2880029 1 164 372.9299705 4 + 25 8.9966755 1 165 372.9482350 4 + 26 9.0637582 1 166 392.2496951 4 + 27 9.0862641 1 167 982.6303188 4 + 28 9.9204841 1 168 -0.9972107 5 + 29 10.0126923 1 169 -0.3040070 5 + 30 11.7678218 1 170 -0.1291067 5 + 31 16.0750475 1 171 0.0931325 5 + 32 16.1285572 1 172 0.1008453 5 + 33 16.1608482 1 173 0.2852066 5 + 34 16.1716431 1 174 1.0363421 5 + 35 22.4901400 1 175 1.0612407 5 + 36 22.5760725 1 176 1.5554326 5 + 37 22.6048433 1 177 2.6436552 5 + 38 25.4009859 1 178 2.6618419 5 + 39 25.4916556 1 179 2.6710008 5 + 40 33.3958221 1 180 3.2286356 5 + 41 64.5148198 1 181 3.2810866 5 + 42 64.5859765 1 182 4.8710145 5 + 43 84.2969960 1 183 7.2978724 5 + 44 101.5581898 1 184 7.3407618 5 + 45 101.6183695 1 185 7.3623630 5 + 46 101.6384428 1 186 8.1001078 5 + 47 160.2471563 1 187 8.1808337 5 + 48 160.2941239 1 188 13.2388997 5 + 49 195.5860625 1 189 18.8977628 5 + 50 372.9139900 1 190 18.9690976 5 + 51 372.9413857 1 191 19.0047132 5 + 52 372.9505181 1 192 19.2952847 5 + 53 392.2296418 1 193 19.3896355 5 + 54 392.2563750 1 194 34.4470952 5 + 55 436.7132122 1 195 57.5766006 5 + 56 981.0458845 1 196 57.6528999 5 + 57 982.6209457 1 197 85.9867076 5 + 58 982.6334842 1 198 175.1440360 5 + 59 3154.3447516 1 199 175.1884762 5 + 60 -0.9153046 2 200 206.0036261 5 + 61 -0.2926450 2 201 319.1013795 5 + 62 -0.1205407 2 202 319.1333555 5 + 63 0.0979381 2 203 319.1493458 5 + 64 0.1018210 2 204 487.8132506 5 + 65 0.3102233 2 205 530.2513762 5 + 66 1.0518955 2 206 530.2714797 5 + 67 1.0643732 2 207 1179.6239337 5 + 68 1.6046563 2 208 -0.2070856 6 + 69 2.6538641 2 209 0.1651136 6 + 70 2.6675609 2 210 0.9655851 6 + 71 2.6721488 2 211 0.9741574 6 + 72 3.2613474 2 212 1.1778263 6 + 73 3.2876968 2 213 3.4248078 6 + 74 4.9448234 2 214 3.4490053 6 + 75 7.3219474 2 215 3.7208722 6 + 76 7.3542500 2 216 6.2537871 6 + 77 7.3650707 2 217 6.2756430 6 + 78 8.1504460 2 218 6.2866272 6 + 79 8.1909993 2 219 9.0357400 6 + 80 13.3255254 2 220 9.0806292 6 + 81 18.9379342 2 221 9.9895481 6 + 82 18.9913541 2 222 16.1044305 6 + 83 19.0091677 2 223 16.1473765 6 + 84 19.3541552 2 224 16.1689429 6 + 85 19.4014899 2 225 22.5401999 6 + 86 34.5267258 2 226 22.5976444 6 + 87 57.6242779 2 227 25.4689255 6 + 88 57.6624433 2 228 64.5681881 6 + 89 86.0469022 2 229 101.5932873 6 + 90 175.1718128 2 230 101.6334239 6 + 91 175.1940303 2 231 160.2823891 6 + 92 206.0429289 2 232 372.9299705 6 + 93 319.1193652 2 233 372.9482350 6 + 94 319.1433493 2 234 392.2496951 6 + 95 319.1513447 2 235 982.6303188 6 + 96 487.8355453 2 236 -0.2147410 7 + 97 530.2639400 2 237 0.1478408 7 + 98 530.2739932 2 238 0.9581748 7 + 99 1179.6343936 2 239 0.9709290 7 + 100 -0.9972107 3 240 1.1422868 7 + 101 -0.3040070 3 241 3.4038570 7 + 102 -0.1291067 3 242 3.4398936 7 + 103 0.0931325 3 243 3.6651800 7 + 104 0.1008453 3 244 6.2388465 7 + 105 0.2852066 3 245 6.2660627 7 + 106 1.0363421 3 246 6.2825037 7 + 107 1.0612407 3 247 8.9966755 7 + 108 1.5554326 3 248 9.0637582 7 + 109 2.6436552 3 249 9.9204841 7 + 110 2.6618419 3 250 16.0750475 7 + 111 2.6710008 3 251 16.1285572 7 + 112 3.2286356 3 252 16.1608482 7 + 113 3.2810866 3 253 22.4901400 7 + 114 4.8710145 3 254 22.5760725 7 + 115 7.2978724 3 255 25.4009859 7 + 116 7.3407618 3 256 64.5148198 7 + 117 7.3623630 3 257 101.5581898 7 + 118 8.1001078 3 258 101.6183695 7 + 119 8.1808337 3 259 160.2471563 7 + 120 13.2388997 3 260 372.9139900 7 + 121 18.8977628 3 261 372.9413857 7 + 122 18.9690976 3 262 392.2296418 7 + 123 19.0047132 3 263 982.6209457 7 + 124 19.2952847 3 264 0.0979381 8 + 125 19.3896355 3 265 1.0518955 8 + 126 34.4470952 3 266 2.6538641 8 + 127 57.5766006 3 267 2.6675609 8 + 128 57.6528999 3 268 3.2613474 8 + 129 85.9867076 3 269 7.3219474 8 + 130 175.1440360 3 270 7.3542500 8 + 131 175.1884762 3 271 8.1504460 8 + 132 206.0036261 3 272 18.9379342 8 + 133 319.1013795 3 273 18.9913541 8 + 134 319.1333555 3 274 19.3541552 8 + 135 319.1493458 3 275 57.6242779 8 + 136 487.8132506 3 276 175.1718128 8 + 137 530.2513762 3 277 319.1193652 8 + 138 530.2714797 3 278 319.1433493 8 + 139 1179.6239337 3 279 530.2639400 8 + 140 -0.2070856 4 +------------------------------------------------------------------------ + -17.1399412207446 -2.15296774319797 -1.75574746716179 + -0.398713003647898 -0.215612920476708 -0.212528600265024 + -0.102941939936382 0.141355581727638 0.144683727871700 + 0.742319577698300 0.957926057973226 0.969190074167633 + 0.972957050289154 1.12124823838988 1.13444932207711 + 3.40213368308482 3.42805389068795 3.43660534726192 + 3.52592034016358 3.65220097030917 3.65394894135129 + 6.23819978926252 6.26209604079866 6.27651333237665 + 6.28133252066851 8.99271871273866 9.03755105230838 + 9.05244529122258 9.90944968370532 9.93791386682842 + 11.7373914884800 16.0732481737917 16.1175400050643 + 16.1442303542319 16.1531464985629 22.4854210100363 + 22.5454814102738 22.5655313296776 25.3929889477830 + 25.4441033187514 33.3773482004997 64.5104301676027 + 64.5623681025655 84.2878234781567 101.555940490086 + 101.603635075348 101.619540561568 160.245200433995 + 160.284427651799 195.581940723726 372.913436796701 + 372.937947090043 372.946117532580 392.228902919705 + 392.252913214924 436.711513052522 981.045266193921 + 982.620715391336 982.632435764445 3154.34458710617 + -0.316854505107648 -0.138356949228049 9.711667162189712E-002 + 0.100476465323767 0.256862203965632 1.04417561635692 + 1.05166870121986 1.51760866868525 2.65233511487817 + 2.66448346589137 2.66855067800854 3.23923496701978 + 3.25126904369725 4.85610689213742 7.31530296463151 + 7.34088921556488 7.34944886179912 8.11860243856549 + 8.13883179225811 13.2588773929145 18.9252758618034 + 18.9662053707661 18.9798575231126 19.3238349060367 + 19.3521992865925 34.4877518397390 57.6067222981161 + 57.6340327432418 86.0283482855484 175.165762937784 + 175.184315575334 206.035230408894 319.116864253530 + 319.138335164318 319.145492734687 487.832705114568 + 530.262373950384 530.271490112541 1179.63348332216 + -1.03849322886579 -0.306735663227797 -0.131122001360649 + 9.297425198510449E-002 9.963210744407268E-002 0.278965102947748 + 1.03484360388990 1.04979164053000 1.54376113959874 + 2.64327554714822 2.65941199069822 2.66753303510529 + 3.22418976744336 3.24825975071497 4.85620703377605 + 7.29620398275861 7.33021141641791 7.34730749705415 + 8.09333631596604 8.13377250055227 13.2253849225651 + 18.8945828977543 18.9491477410910 18.9764438996238 + 19.2884594370201 19.3451027548230 34.4380529025225 + 57.5725923358604 57.6272045834971 85.9819737870485 + 175.142567837476 175.179677699195 206.001532665336 + 319.100762842220 319.129388623332 319.143703313963 + 487.812445856322 530.250981057950 530.269210917527 + 1179.62366907486 -0.213379669704953 0.142059023639804 + 0.964484795221159 0.972015471430387 1.12425618282497 + 3.41728403942176 3.43447545577689 3.65204722021968 + 6.25132236991663 6.27049880938653 6.28012709097625 + 9.01889645803277 9.04872428775661 9.93072269453281 + 16.0975791042942 16.1330988083894 16.1509165518836 + 22.5204399112099 22.5605174584681 25.4312993159251 + 64.5493854699020 101.583758345453 101.615563848053 + 160.274626370522 372.927734279625 372.944074905737 + 392.246913539343 982.629478462202 -1.03849322886578 + -0.306735663227798 -0.131122001360654 9.297425198510316E-002 + 9.963210744407969E-002 0.278965102947622 1.03484360388988 + 1.04979164053001 1.54376113959889 2.64327554714823 + 2.65941199069823 2.66753303510530 3.22418976744334 + 3.24825975071493 4.85620703377685 7.29620398275864 + 7.33021141641797 7.34730749705412 8.09333631596589 + 8.13377250055224 13.2253849225658 18.8945828977545 + 18.9491477410913 18.9764438996240 19.2884594370200 + 19.3451027548229 34.4380529025228 57.5725923358596 + 57.6272045834968 85.9819737870507 175.142567837477 + 175.179677699194 206.001532665336 319.100762842219 + 319.129388623332 319.143703313958 487.812445856329 + 530.250981057948 530.269210917531 1179.62366907486 + -0.213379669704932 0.142059023639795 0.964484795221157 + 0.972015471430390 1.12425618282485 3.41728403942175 + 3.43447545577685 3.65204722021941 6.25132236991664 + 6.27049880938652 6.28012709097622 9.01889645803275 + 9.04872428775662 9.93072269453281 16.0975791042943 + 16.1330988083894 16.1509165518836 22.5204399112100 + 22.5605174584681 25.4312993159252 64.5493854699024 + 101.583758345453 101.615563848054 160.274626370522 + 372.927734279624 372.944074905736 392.246913539344 + 982.629478462204 -0.215612920476708 0.144683727871682 + 0.957926057973232 0.969190074167648 1.13444932207712 + 3.40213368308482 3.42805389068794 3.65394894135118 + 6.23819978926251 6.26209604079862 6.27651333237665 + 8.99271871273862 9.03755105230831 9.90944968370516 + 16.0732481737916 16.1175400050644 16.1442303542320 + 22.4854210100362 22.5454814102737 25.3929889477828 + 64.5104301676024 101.555940490085 101.603635075348 + 160.245200433994 372.913436796704 372.937947090043 + 392.228902919707 982.620715391335 9.711667162190281E-002 + 1.04417561635691 2.65233511487821 2.66448346589140 + 3.23923496701989 7.31530296463163 7.34088921556502 + 8.11860243856550 18.9252758618033 18.9662053707661 + 19.3238349060365 57.6067222981161 175.165762937785 + 319.116864253530 319.138335164317 530.262373950380 + -17.0956299046495 -1.99107538975323 -0.391984361453895 + -0.214740992634120 -0.204597702094651 -9.604242274514513E-002 + 0.147840797477808 0.170757075719891 0.762897651889883 + 0.958174810233709 0.970928961619784 0.975237352581433 + 1.14228675641084 1.18958135512012 3.40385695008551 + 3.43989355970786 3.45205310558916 3.55872173367971 + 3.66518003793624 3.74048197077122 6.23884647387272 + 6.26606274277808 6.28250368104780 6.28800290402942 + 8.99667545573811 9.06375820801183 9.08626411094211 + 9.92048408561286 10.0126922598448 11.7678217842625 + 16.0750474806883 16.1285572036879 16.1608481625366 + 16.1716431414154 22.4901400151786 22.5760724641603 + 22.6048432674862 25.4009859082355 25.4916556245428 + 33.3958221454394 64.5148198042862 64.5859765309188 + 84.2969959667918 101.558189826714 101.618369509560 + 101.638442828996 160.247156301132 160.294123868733 + 195.586062476478 372.913989967974 372.941385697439 + 372.950518085861 392.229641824864 392.256374984816 + 436.713212197710 981.045884525902 982.620945664423 + 982.633484202358 3154.34475163644 -0.915304584070481 + -0.292645006139164 -0.120540735862971 9.793814363264446E-002 + 0.101821005010989 0.310223313986697 1.05189551971099 + 1.06437318343094 1.60465634738691 2.65386413629047 + 2.66756094969111 2.67214884404790 3.26134740261729 + 3.28769679198314 4.94482335339482 7.32194742147759 + 7.35424995175163 7.36507067509707 8.15044604284508 + 8.19099934352985 13.3255253615248 18.9379341598177 + 18.9913540531693 19.0091676521490 19.3541551861760 + 19.4014898589586 34.5267257728150 57.6242779027436 + 57.6624432658315 86.0469021836252 175.171812779622 + 175.194030292571 206.042928872776 319.119365244514 + 319.143349276151 319.151344735646 487.835545316472 + 530.263939954161 530.273993236849 1179.63439363931 + -0.997210694544159 -0.304006979595345 -0.129106651348585 + 9.313253162701551E-002 0.100845263894585 0.285206626386349 + 1.03634213989715 1.06124067067796 1.55543257186325 + 2.64365522728549 2.66184189387957 2.67100080556707 + 3.22863562185095 3.28108657109456 4.87101448514155 + 7.29787238520851 7.34076180415333 7.36236295154591 + 8.10010784676517 8.18083373041301 13.2388996596773 + 18.8977627658047 18.9690975582851 19.0047132388465 + 19.2952847358634 19.3896354631225 34.4470952289092 + 57.5766005883454 57.6528999033301 85.9867075781045 + 175.144036040254 175.188476231064 206.003626079441 + 319.101379530103 319.133355501880 319.149345834096 + 487.813250635294 530.251376210528 530.271479724910 + 1179.62393372864 -0.207085607103208 0.165113626627173 + 0.965585138900264 0.974157350303362 1.17782632714144 + 3.42480777397915 3.44900533103680 3.72087221527984 + 6.25378709357553 6.27564300214251 6.28662720414530 + 9.03573995713538 9.08062921947460 9.98954807076501 + 16.1044305172518 16.1473765310296 16.1689429187879 + 22.5401998597570 22.5976443618164 25.4689254654180 + 64.5681881282325 101.593287312131 101.633423868063 + 160.282389115219 372.929970548963 372.948234966245 + 392.249695134841 982.630318826932 -0.997210694544133 + -0.304006979595331 -0.129106651348572 9.313253162701386E-002 + 0.100845263894582 0.285206626386299 1.03634213989712 + 1.06124067067797 1.55543257186360 2.64365522728549 + 2.66184189387958 2.67100080556709 3.22863562185090 + 3.28108657109450 4.87101448514299 7.29787238520853 + 7.34076180415340 7.36236295154592 8.10010784676513 + 8.18083373041294 13.2388996596785 18.8977627658049 + 18.9690975582851 19.0047132388466 19.2952847358633 + 19.3896354631226 34.4470952289097 57.5766005883448 + 57.6528999033300 85.9867075781065 175.144036040254 + 175.188476231063 206.003626079442 319.101379530102 + 319.133355501880 319.149345834092 487.813250635302 + 530.251376210529 530.271479724914 1179.62393372864 + -0.207085607103230 0.165113626627124 0.965585138900263 + 0.974157350303358 1.17782632714135 3.42480777397915 + 3.44900533103677 3.72087221527964 6.25378709357555 + 6.27564300214249 6.28662720414525 9.03573995713539 + 9.08062921947453 9.98954807076484 16.1044305172518 + 16.1473765310296 16.1689429187878 22.5401998597571 + 22.5976443618164 25.4689254654177 64.5681881282325 + 101.593287312131 101.633423868064 160.282389115218 + 372.929970548964 372.948234966245 392.249695134842 + 982.630318826933 -0.214740992634135 0.147840797477795 + 0.958174810233720 0.970928961619800 1.14228675641088 + 3.40385695008552 3.43989355970786 3.66518003793618 + 6.23884647387272 6.26606274277805 6.28250368104778 + 8.99667545573807 9.06375820801182 9.92048408561267 + 16.0750474806883 16.1285572036880 16.1608481625366 + 22.4901400151783 22.5760724641603 25.4009859082354 + 64.5148198042857 101.558189826713 101.618369509559 + 160.247156301131 372.913989967976 372.941385697439 + 392.229641824866 982.620945664424 9.793814363265253E-002 + 1.05189551971100 2.65386413629051 2.66756094969113 + 3.26134740261735 7.32194742147767 7.35424995175179 + 8.15044604284513 18.9379341598176 18.9913540531692 + 19.3541551861758 57.6242779027437 175.171812779623 + 319.119365244514 319.143349276150 530.263939954156 + @CHECKOUT-I, Total execution time (CPU/WALL): 75.71/ 212.84 seconds. +--executable xvtran finished with status 0 in 212.89 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 91788410 + PPPH 4025844 + PPHH 46503 + PHPH 31530 + PHHH 882 + HHHH 13 + + TOTAL 95893182 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 93126423 + PPPH 2728422 + PPHH 21591 + PHPH 16401 + PHHH 342 + HHHH 6 + + TOTAL 95893185 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 184871139 + PPPH1H 4056218 + PPPH2H 2708550 + PPHH 62226 + PHPH1P 16281 + PHPH2P 31804 + PHHH1P 459 + PHHH2P 616 + HHHH 12 + + TOTAL 191747305 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815841134819 a.u. + E2(AA) = -0.007286037764 a.u. + E2(BB) = -0.001199360314 a.u. + E2(AB) = -0.110445135735 a.u. + E2(SINGLE) = -0.003561714267 a.u. + E2(TOT) = -0.118930533813 a.u. + Total MP2 energy = -52.938333382900 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 212 168] 0.01034 [ 3 2 144 100] 0.01034 [ 3 2 141 100]-0.00915 +[ 3 2 209 168]-0.00915 [ 3 2 215 168]-0.00625 [ 3 2 147 100]-0.00625 +[ 3 2 208 168] 0.00542 [ 3 2 140 100] 0.00542 [ 3 2 68 10]-0.00501 +[ 3 2 65 10] 0.00474 [ 3 2 65 4] 0.00391 [ 3 2 68 19] 0.00380 +[ 3 2 68 4]-0.00370 [ 3 2 65 7]-0.00355 [ 3 2 61 10]-0.00352 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 14973 symmetry allowed elements): 0.0301601013. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 114 100]-0.00172 [ 2 1 182 168]-0.00172 [ 2 1 74 60]-0.00169 +[ 2 1 120 100] 0.00165 [ 2 1 188 168] 0.00165 [ 2 1 80 60] 0.00161 +[ 2 1 176 168] 0.00105 [ 2 1 108 100] 0.00105 [ 2 1 68 60] 0.00103 +[ 2 1 80 68] 0.00084 [ 2 1 188 176] 0.00083 [ 2 1 120 108] 0.00083 +[ 2 1 126 100]-0.00073 [ 2 1 194 168]-0.00073 [ 2 1 86 60]-0.00072 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0060369596. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 168 168]-0.07169 [ 2 2 100 100]-0.07169 [ 3 2 14 60] 0.02206 +[ 3 2 212 168] 0.01986 [ 3 2 144 100] 0.01986 [ 3 2 8 60]-0.01888 +[ 3 2 141 100]-0.01695 [ 3 2 209 168]-0.01695 [ 3 2 20 60]-0.01319 +[ 3 2 215 168]-0.01193 [ 3 2 147 100]-0.01193 [ 3 2 6 60] 0.01098 +[ 2 2 168 169]-0.01031 [ 2 2 100 101]-0.01031 [ 3 2 208 168] 0.00983 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 62226 symmetry allowed elements): 0.1350981167. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 72.69/ 140.11 seconds. +--executable xintprc finished with status 0 in 140.58 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.122534333184 a.u. + The total correlation energy is -0.136648848229 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.29454848E-01. + Largest element of DIIS residual : -0.29454848E-01. + The total correlation energy is -0.142218196455 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15287491E-01. + Largest element of DIIS residual : -0.28195285E-02. + The total correlation energy is -0.146844146932 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.13164363E-02. + Largest element of DIIS residual : 0.29290652E-03. + The total correlation energy is -0.147111334164 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.26123063E-03. + Largest element of DIIS residual : -0.77187370E-04. + The total correlation energy is -0.147167799297 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.34854118E-04. + Largest element of DIIS residual : 0.18232404E-04. + The total correlation energy is -0.147160730631 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.80736310E-05. + Largest element of DIIS residual : 0.47419244E-05. + The total correlation energy is -0.147160949761 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.20955583E-05. + Largest element of DIIS residual : 0.68866292E-06. + The total correlation energy is -0.147160966292 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.33955752E-06. + Largest element of DIIS residual : 0.13459542E-06. + The total correlation energy is -0.147160954123 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.61352149E-07. + Largest element of DIIS residual : -0.22994414E-07. + The total correlation energy is -0.147160945533 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.97571963E-08. + Largest element of DIIS residual : 0.62307231E-08. + The total correlation energy is -0.147160943704 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24195534E-08. + Largest element of DIIS residual : 0.13862219E-08. + The total correlation energy is -0.147160943467 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.60326821E-09. + Largest element of DIIS residual : 0.31362380E-09. + The total correlation energy is -0.147160943533 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.14124729E-09. + Largest element of DIIS residual : 0.69125754E-10. + The total correlation energy is -0.147160943557 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.30364981E-10. + Largest element of DIIS residual : -0.18440401E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.147160943562 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 4 ] 0.01189 [ 2 14 ]-0.01049 [ 2 10 ] 0.00977 +[ 2 7 ]-0.00953 [ 2 8 ] 0.00896 [ 2 20 ] 0.00608 +[ 2 6 ]-0.00522 [ 2 19 ]-0.00354 [ 3 65 ]-0.00217 +[ 3 61 ] 0.00188 [ 3 68 ] 0.00154 [ 2 30 ]-0.00146 +[ 3 62 ] 0.00144 [ 1 19 ]-0.00079 [ 1 20 ] 0.00076 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 153 symmetry allowed elements): 0.0247610851. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 212 168] 0.00965 [ 3 2 144 100] 0.00965 [ 3 2 141 100]-0.00902 +[ 3 2 209 168]-0.00902 [ 3 2 68 10]-0.00598 [ 3 2 65 10] 0.00578 +[ 3 2 208 168] 0.00549 [ 3 2 140 100] 0.00549 [ 3 2 215 168]-0.00540 +[ 3 2 147 100]-0.00540 [ 3 2 65 4] 0.00471 [ 3 2 68 19] 0.00443 +[ 3 2 68 4]-0.00440 [ 3 2 61 10]-0.00433 [ 3 2 65 7]-0.00430 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 14973 symmetry allowed elements): 0.0307686723. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 14 ] 0.02018 [ 2 8 ]-0.01809 [ 2 20 ]-0.01108 +[ 2 5 ] 0.01035 [ 2 29 ] 0.00254 [ 2 18 ]-0.00121 +[ 1 20 ]-0.00086 [ 2 3 ]-0.00084 [ 1 29 ] 0.00071 +[ 1 14 ] 0.00063 [ 2 17 ] 0.00042 [ 1 39 ]-0.00034 +[ 1 8 ]-0.00033 [ 2 30 ] 0.00030 [ 1 9 ]-0.00026 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 114 symmetry allowed elements): 0.0312427646. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 74 60]-0.00166 [ 2 1 80 60] 0.00160 [ 2 1 120 100] 0.00152 +[ 2 1 188 168] 0.00152 [ 2 1 182 168]-0.00150 [ 2 1 114 100]-0.00150 +[ 2 1 68 60] 0.00101 [ 2 1 188 176] 0.00086 [ 2 1 120 108] 0.00086 +[ 2 1 80 68] 0.00085 [ 2 1 176 168] 0.00084 [ 2 1 108 100] 0.00084 +[ 2 1 80 65]-0.00072 [ 2 1 86 60]-0.00071 [ 2 1 126 100]-0.00071 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 5190 symmetry allowed elements): 0.0057565347. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 100 100]-0.13292 [ 2 2 168 168]-0.13292 [ 3 2 14 60] 0.02873 +[ 3 2 8 60]-0.02646 [ 3 2 212 168] 0.02540 [ 3 2 144 100] 0.02540 +[ 3 2 141 100]-0.02320 [ 3 2 209 168]-0.02320 [ 2 2 168 169]-0.01790 +[ 2 2 100 101]-0.01790 [ 2 2 101 100]-0.01698 [ 2 2 169 168]-0.01698 +[ 3 2 168 212] 0.01621 [ 3 2 100 144] 0.01621 [ 3 2 6 60] 0.01602 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 62226 symmetry allowed elements): 0.2200624670. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.122534333184 -52.938375468003 DIIS + 1 -0.136648848229 -52.952489983048 DIIS + 2 -0.142218196455 -52.958059331274 DIIS + 3 -0.146844146932 -52.962685281751 DIIS + 4 -0.147111334164 -52.962952468983 DIIS + 5 -0.147167799297 -52.963008934116 DIIS + 6 -0.147160730631 -52.963001865450 DIIS + 7 -0.147160949761 -52.963002084580 DIIS + 8 -0.147160966292 -52.963002101111 DIIS + 9 -0.147160954123 -52.963002088942 DIIS + 10 -0.147160945533 -52.963002080352 DIIS + 11 -0.147160943704 -52.963002078523 DIIS + 12 -0.147160943467 -52.963002078286 DIIS + 13 -0.147160943533 -52.963002078352 DIIS + 14 -0.147160943562 -52.963002078381 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028369704440 + @TRPS2-I, E4ST B 0.000003264870563 + E(CCSD) = -52.963002078381 + E(CCSD(T)) = -52.964845665528 + @CHECKOUT-I, Total execution time (CPU/WALL): 49.56/ 29.63 seconds. +--executable xvcc finished with status 0 in 29.73 seconds (walltime). + The final electronic energy is -52.964845665527676 a.u. + This computation required 627.31 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..3028f93 --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt @@ -0,0 +1,977 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra290 + Tue 19 Mar 2024 12:16:32 AM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 2.15 seconds. +--executable xjoda finished with status 0 in 2.26 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 3 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 9046.00000000000 7.000000000000000E-004 -1.530000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1357.00000000000 5.389000000000000E-003 -1.208000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 309.300000000000 2.740600000000000E-002 -5.992000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 87.7300000000000 0.103207000000000 -2.454400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 28.5600000000000 0.278723000000000 -6.745900000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 10.2100000000000 0.448540000000000 -0.158078000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.83800000000000 0.278238000000000 -0.121831000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.746600000000000 1.544000000000000E-002 0.549003000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.224800000000000 -2.864000000000000E-003 0.578815000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 6.23300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 6.124000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 13.5500000000000 3.991900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.91700000000000 0.217169000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.797300000000000 0.510319000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.218500000000000 0.462214000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 19.9770000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.611000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 0.817000000000000 1.00000000000000 0.000000000000000E+000 + 0.230000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.35 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.91 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.99 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.988844879694120 0.5169282365D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.795099307573913 0.2933303812D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.805173787492066 0.2441189814D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.805548394068246 0.6971465384D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.805550627735613 0.2372542092D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.805550712928451 0.3978309834D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.805550713136398 0.1082167830D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.805550713137443 0.6954557350D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.805550713137414 0.4899635409D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.805550713137386 0.9749477003D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.805550713137421 0.3692903761D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.805550713137443 0.1298405827D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1496013482 -466.6643774417 Ag Ag (1) + 2 2 -2.1541598492 -58.6176695617 Ag Ag (1) + 3 10 -1.7507300479 -47.6397865634 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 14 -1.0374772225 -28.2311904699 u B3u (3) + 5 20 -1.0374772225 -28.2311904699 u B1u (5) + 6 3 -0.3976919816 -10.8217489864 Ag Ag (1) + 7 11 -0.3146431745 -8.5618760564 Au B2u (2) + 8 21 -0.3044391542 -8.2842105481 u B1u (5) + 9 15 -0.3044391542 -8.2842105481 u B3u (3) + 10 4 -0.0606102830 -1.6492896498 Ag Ag (1) + 11 24 -0.0604920244 -1.6460716693 g B3g (6) + 12 18 -0.0604920244 -1.6460716693 g B1g (4) + 13 5 -0.0602084741 -1.6383558730 g Ag (1) + 14 26 -0.0602084741 -1.6383558730 g B2g (7) + 15 12 0.1648024935 4.4845038347 Au B2u (2) + 16 22 0.2131739739 5.8007587340 u B1u (5) + 17 16 0.2131739739 5.8007587340 u B3u (3) + 18 6 0.3419445301 9.3047837101 Ag Ag (1) + 19 7 1.3695281551 37.2667557044 Ag Ag (1) + 20 25 1.3762096275 37.4485678134 g B3g (6) + 21 19 1.3762096275 37.4485678134 g B1g (4) + 22 27 1.3973824264 38.0247089613 g B2g (7) + 23 8 1.3973824264 38.0247089613 g Ag (1) + 24 9 24.7272025804 672.8613898259 Ag Ag (1) + 25 13 28.9700836908 788.3160544411 Au B2u (2) + 26 23 28.9896220276 788.8477196133 u B3u (5) + 27 17 28.9896220276 788.8477196133 u B1u (3) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1068713255 -465.5016344131 Ag Ag (1) + 2 2 -1.9920763122 -54.2071522936 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 14 -0.9958969764 -27.0997344527 u B3u (3) + 4 20 -0.9958969764 -27.0997344527 u B1u (5) + 5 10 -0.9139329179 -24.8693790305 Au B2u (2) + 6 3 -0.3907838873 -10.6337701837 Ag Ag (1) + 7 21 -0.3016561185 -8.2084802953 u B1u (5) + 8 15 -0.3016561185 -8.2084802953 u B3u (3) + 9 11 -0.2900082495 -7.8915256664 Au B2u (2) + 10 4 -0.0569286356 -1.5491069289 g Ag (1) + 11 26 -0.0569286356 -1.5491069289 g B2g (7) + 12 18 -0.0369980452 -1.0067679932 g B1g (4) + 13 24 -0.0369980452 -1.0067679932 g B3g (6) + 14 5 -0.0307124995 -0.8357295984 Ag Ag (1) + 15 22 0.2252854534 6.1303288466 u B1u (5) + 16 16 0.2252854534 6.1303288466 u B3u (3) + 17 12 0.2685943036 7.3088225732 Au B2u (2) + 18 6 0.3712439841 10.1020623853 Ag Ag (1) + 19 7 1.4104532155 38.3803832139 g Ag (1) + 20 27 1.4104532155 38.3803832139 g B2g (7) + 21 25 1.4634216166 39.8217266839 g B3g (6) + 22 19 1.4634216166 39.8217266839 g B1g (4) + 23 8 1.4811410261 40.3038963304 Ag Ag (1) + 24 9 24.7567078364 673.6642686569 Ag Ag (1) + 25 23 28.9981611913 789.0800820725 u B3u (5) + 26 17 28.9981611913 789.0800820725 u B1u (3) + 27 13 29.0436193684 790.3170619581 Au B2u (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 0.86 seconds. +--executable xvscf finished with status 0 in 0.93 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1496013 1 15 -0.3044392 3 + 2 -2.1541598 1 16 0.2131740 3 + 3 -1.7507300 2 17 28.9896220 3 + 4 -0.3976920 1 18 -0.0604920 4 + 5 -0.0606103 1 19 1.3762096 4 + 6 -0.0602085 1 20 -1.0374772 5 + 7 0.3419445 1 21 -0.3044392 5 + 8 1.3695282 1 22 0.2131740 5 + 9 1.3973824 1 23 28.9896220 5 + 10 24.7272026 1 24 -0.0604920 6 + 11 -0.3146432 2 25 1.3762096 6 + 12 0.1648025 2 26 -0.0602085 7 + 13 28.9700837 2 27 1.3973824 7 + 14 -1.0374772 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1068713 1 15 -0.3016561 3 + 2 -1.9920763 1 16 0.2252855 3 + 3 -0.3907839 1 17 28.9981612 3 + 4 -0.0569286 1 18 -0.0369980 4 + 5 -0.0307125 1 19 1.4634216 4 + 6 0.3712440 1 20 -0.9958970 5 + 7 1.4104532 1 21 -0.3016561 5 + 8 1.4811410 1 22 0.2252855 5 + 9 24.7567078 1 23 28.9981612 5 + 10 -0.9139329 2 24 -0.0369980 6 + 11 -0.2900082 2 25 1.4634216 6 + 12 0.2685943 2 26 -0.0569286 7 + 13 29.0436194 2 27 1.4104532 7 + 14 -0.9958970 3 +------------------------------------------------------------------------ + -17.1496013481500 -2.15415984920841 -1.75073004790324 + -0.397691981599472 -6.061028304107410E-002 -6.020847411409203E-002 + 0.341944530099421 1.36952815505981 1.39738242640536 + 24.7272025804431 -0.314643174531278 0.164802493456721 + 28.9700836908240 -1.03747722248719 -0.304439154243509 + 0.213173973875523 28.9896220275702 -6.049202442527923E-002 + 1.37620962752830 -1.03747722248719 -0.304439154243510 + 0.213173973875523 28.9896220275702 -6.049202442527930E-002 + 1.37620962752830 -6.020847411408872E-002 1.39738242640536 + -17.1068713255157 -1.99207631220914 -0.390783887295755 + -5.692863556958384E-002 -3.071249947649623E-002 0.371243984065309 + 1.41045321546970 1.48114102608903 24.7567078363590 + -0.913932917888263 -0.290008249501802 0.268594303560236 + 29.0436193684325 -0.995896976434591 -0.301656118493586 + 0.225285453389125 28.9981611913368 -3.699804520714269E-002 + 1.46342161655529 -0.995896976434590 -0.301656118493587 + 0.225285453389125 28.9981611913368 -3.699804520714134E-002 + 1.46342161655528 -5.692863556958044E-002 1.41045321546970 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 9.26 seconds. +--executable xvtran finished with status 0 in 9.33 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6303 + PPPH 3052 + PPHH 439 + PHPH 326 + PHHH 94 + HHHH 13 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 7333 + PPPH 2402 + PPHH 243 + PHPH 201 + PHHH 42 + HHHH 6 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 13269 + PPPH1H 3319 + PPPH2H 2226 + PPHH 582 + PHPH1P 189 + PHPH2P 356 + PHHH1P 51 + PHHH2P 72 + HHHH 12 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.805550713137 a.u. + E2(AA) = -0.003755249512 a.u. + E2(BB) = -0.000580618887 a.u. + E2(AB) = -0.079168520465 a.u. + E2(SINGLE) = -0.003091208576 a.u. + E2(TOT) = -0.083504388864 a.u. + Total MP2 energy = -52.892146310577 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 19 14]-0.01226 [ 3 2 25 20]-0.01226 [ 3 2 18 14]-0.00954 +[ 3 2 24 20]-0.00954 [ 3 2 12 7]-0.00913 [ 3 2 12 4]-0.00557 +[ 3 2 11 7]-0.00490 [ 3 2 11 4]-0.00315 [ 3 1 13 10] 0.00208 +[ 3 2 25 22]-0.00197 [ 3 2 19 16]-0.00197 [ 3 2 25 21]-0.00178 +[ 3 2 19 15]-0.00178 [ 2 1 17 14]-0.00162 [ 2 1 23 20]-0.00162 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 113 symmetry allowed elements): 0.0260714066. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 17 14]-0.00161 [ 2 1 23 20]-0.00161 [ 2 1 13 10]-0.00157 +[ 2 1 13 12]-0.00103 [ 2 1 23 22]-0.00099 [ 2 1 17 16]-0.00099 +[ 2 1 22 20] 0.00078 [ 2 1 16 14] 0.00078 [ 2 1 12 10] 0.00078 +[ 2 1 13 11]-0.00048 [ 2 1 17 15]-0.00047 [ 2 1 23 21]-0.00047 +[ 2 1 9 6]-0.00036 [ 2 1 21 20] 0.00020 [ 2 1 15 14] 0.00020 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0036669781. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 14 14]-0.07125 [ 2 2 20 20]-0.07125 [ 3 2 8 10] 0.02651 +[ 3 2 25 20]-0.02373 [ 3 2 19 14]-0.02373 [ 3 2 5 10]-0.01975 +[ 3 2 18 14]-0.01755 [ 3 2 24 20]-0.01755 [ 3 2 12 6]-0.01501 +[ 2 2 7 6]-0.01343 [ 2 2 20 22]-0.01145 [ 2 2 14 16]-0.01145 +[ 3 2 14 19]-0.01122 [ 3 2 20 25]-0.01122 [ 2 2 22 20]-0.01061 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 582 symmetry allowed elements): 0.1288563876. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 34.61 seconds. +--executable xintprc finished with status 0 in 34.68 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.086631271242 a.u. + transposing abij + The total correlation energy is -0.104949427983 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.33192637E-01. + Largest element of DIIS residual : -0.33192637E-01. + transposing abij + The total correlation energy is -0.111577255438 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16732449E-01. + Largest element of DIIS residual : -0.29569273E-02. + transposing abij + The total correlation energy is -0.116952910940 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.16472580E-02. + Largest element of DIIS residual : -0.34979226E-03. + transposing abij + The total correlation energy is -0.117333564976 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.23131060E-03. + Largest element of DIIS residual : 0.49863488E-04. + transposing abij + The total correlation energy is -0.117414382178 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.48189376E-04. + Largest element of DIIS residual : 0.13335528E-04. + transposing abij + The total correlation energy is -0.117394845417 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.18478911E-04. + Largest element of DIIS residual : -0.64319988E-05. + transposing abij + The total correlation energy is -0.117401960240 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.35677301E-05. + Largest element of DIIS residual : -0.27598894E-05. + transposing abij + The total correlation energy is -0.117402294035 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.11378866E-05. + Largest element of DIIS residual : -0.18154861E-06. + transposing abij + The total correlation energy is -0.117402321574 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.34258144E-06. + Largest element of DIIS residual : -0.13459470E-06. + transposing abij + The total correlation energy is -0.117402405811 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.61675158E-07. + Largest element of DIIS residual : -0.22785173E-07. + transposing abij + The total correlation energy is -0.117402417683 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.78524921E-07. + Largest element of DIIS residual : -0.16948602E-07. + transposing abij + The total correlation energy is -0.117402435049 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.38493977E-07. + Largest element of DIIS residual : -0.32391157E-08. + transposing abij + The total correlation energy is -0.117402432281 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.37267410E-07. + Largest element of DIIS residual : 0.16485849E-08. + transposing abij + The total correlation energy is -0.117402436749 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.57957609E-08. + Largest element of DIIS residual : -0.94687595E-09. + transposing abij + The total correlation energy is -0.117402436610 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.64325679E-08. + Largest element of DIIS residual : -0.32244681E-09. + transposing abij + The total correlation energy is -0.117402437346 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.48835178E-09. + Largest element of DIIS residual : -0.10026318E-09. + transposing abij + The total correlation energy is -0.117402437483 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.74907035E-09. + Largest element of DIIS residual : 0.37811666E-10. + transposing abij + The total correlation energy is -0.117402437574 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.35383301E-09. + Largest element of DIIS residual : 0.12133626E-10. + transposing abij + The total correlation energy is -0.117402437622 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.41363068E-10. + Largest element of DIIS residual : -0.29566462E-11. + Amplitude equations converged in 19iterations. + The total correlation energy is -0.117402437627 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.01268 [ 2 8 ]-0.01266 [ 2 4 ] 0.01109 +[ 2 5 ] 0.00980 [ 3 12 ]-0.00226 [ 3 11 ]-0.00133 +[ 1 7 ] 0.00074 [ 1 8 ]-0.00070 [ 1 10 ]-0.00036 +[ 1 4 ] 0.00035 [ 1 5 ] 0.00024 [ 2 10 ]-0.00012 +[ 3 13 ] 0.00005 [ 2 6 ] 0.00000 [ 2 9 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 17 symmetry allowed elements): 0.0234175317. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 19 14]-0.01181 [ 3 2 25 20]-0.01181 [ 3 2 12 7]-0.01125 +[ 3 2 18 14]-0.01029 [ 3 2 24 20]-0.01029 [ 3 2 12 4]-0.00693 +[ 3 2 11 7]-0.00625 [ 3 2 11 4]-0.00404 [ 3 2 25 22]-0.00224 +[ 3 2 19 16]-0.00224 [ 3 1 13 10] 0.00213 [ 3 2 25 21]-0.00190 +[ 3 2 19 15]-0.00190 [ 2 1 17 14]-0.00151 [ 2 1 23 20]-0.00151 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 113 symmetry allowed elements): 0.0278304751. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.02513 [ 2 5 ]-0.02038 [ 2 3 ]-0.00268 +[ 2 6 ]-0.00205 [ 1 8 ] 0.00083 [ 1 6 ]-0.00038 +[ 1 5 ]-0.00029 [ 1 9 ] 0.00025 [ 1 3 ]-0.00018 +[ 2 9 ]-0.00014 [ 2 7 ] 0.00000 [ 2 4 ] 0.00000 +[ 1 7 ]-0.00000 [ 1 4 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 14 symmetry allowed elements): 0.0325464824. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 13 10]-0.00156 [ 2 1 17 14]-0.00148 [ 2 1 23 20]-0.00148 +[ 2 1 13 12]-0.00105 [ 2 1 23 22]-0.00100 [ 2 1 17 16]-0.00100 +[ 2 1 12 10] 0.00075 [ 2 1 22 20] 0.00057 [ 2 1 16 14] 0.00057 +[ 2 1 13 11]-0.00048 [ 2 1 17 15]-0.00046 [ 2 1 23 21]-0.00046 +[ 2 1 9 6]-0.00041 [ 2 1 11 10] 0.00017 [ 2 1 9 3]-0.00017 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0034726007. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 14 14]-0.13891 [ 2 2 20 20]-0.13891 [ 3 2 8 10] 0.03567 +[ 3 2 25 20]-0.03144 [ 3 2 19 14]-0.03144 [ 3 2 5 10]-0.03027 +[ 3 2 18 14]-0.02623 [ 3 2 24 20]-0.02623 [ 2 2 20 22]-0.02161 +[ 2 2 14 16]-0.02161 [ 2 2 22 20]-0.02081 [ 2 2 16 14]-0.02081 +[ 3 2 14 19]-0.02017 [ 3 2 20 25]-0.02017 [ 2 2 14 15]-0.01859 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 582 symmetry allowed elements): 0.2271786326. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.086631271242 -52.892181984379 DIIS + 1 -0.104949427983 -52.910500141120 DIIS + 2 -0.111577255438 -52.917127968576 DIIS + 3 -0.116952910940 -52.922503624077 DIIS + 4 -0.117333564976 -52.922884278113 DIIS + 5 -0.117414382178 -52.922965095315 DIIS + 6 -0.117394845417 -52.922945558555 DIIS + 7 -0.117401960240 -52.922952673378 DIIS + 8 -0.117402294035 -52.922953007173 DIIS + 9 -0.117402321574 -52.922953034711 DIIS + 10 -0.117402405811 -52.922953118948 DIIS + 11 -0.117402417683 -52.922953130820 DIIS + 12 -0.117402435049 -52.922953148186 DIIS + 13 -0.117402432281 -52.922953145419 DIIS + 14 -0.117402436749 -52.922953149886 DIIS + 15 -0.117402436610 -52.922953149747 DIIS + 16 -0.117402437346 -52.922953150484 DIIS + 17 -0.117402437483 -52.922953150621 DIIS + 18 -0.117402437574 -52.922953150712 DIIS + 19 -0.117402437627 -52.922953150765 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.80555071313744 a.u. + The correlation energy is -0.11740243762727 a.u. + The total energy is -52.92295315076471 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.70/ 0.71 seconds. +--executable xvcc finished with status 0 in 0.80 seconds (walltime). + The final electronic energy is -52.922953150764712 a.u. + This computation required 49.13 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..45bcead --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,929 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra994 + Tue 19 Mar 2024 12:16:32 AM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 1.17 seconds. +--executable xjoda finished with status 0 in 1.47 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 3 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 9046.00000000000 7.000000000000000E-004 -1.530000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1357.00000000000 5.389000000000000E-003 -1.208000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 309.300000000000 2.740600000000000E-002 -5.992000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 87.7300000000000 0.103207000000000 -2.454400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 28.5600000000000 0.278723000000000 -6.745900000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 10.2100000000000 0.448540000000000 -0.158078000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.83800000000000 0.278238000000000 -0.121831000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.746600000000000 1.544000000000000E-002 0.549003000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.224800000000000 -2.864000000000000E-003 0.578815000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 6.23300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 6.124000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 13.5500000000000 3.991900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.91700000000000 0.217169000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.797300000000000 0.510319000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.218500000000000 0.462214000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 19.9770000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.611000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 0.817000000000000 1.00000000000000 0.000000000000000E+000 + 0.230000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.25 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.86 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.93 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.988844879694120 0.5169282365D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.795099307573913 0.2933303812D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.805173787492066 0.2441189814D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.805548394068246 0.6971465384D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.805550627735613 0.2372542092D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.805550712928451 0.3978309834D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.805550713136398 0.1082167830D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.805550713137443 0.6954557350D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.805550713137414 0.4899635409D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.805550713137386 0.9749477003D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.805550713137421 0.3692903761D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.805550713137443 0.1298405827D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1496013482 -466.6643774417 Ag Ag (1) + 2 2 -2.1541598492 -58.6176695617 Ag Ag (1) + 3 10 -1.7507300479 -47.6397865634 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 14 -1.0374772225 -28.2311904699 u B3u (3) + 5 20 -1.0374772225 -28.2311904699 u B1u (5) + 6 3 -0.3976919816 -10.8217489864 Ag Ag (1) + 7 11 -0.3146431745 -8.5618760564 Au B2u (2) + 8 21 -0.3044391542 -8.2842105481 u B1u (5) + 9 15 -0.3044391542 -8.2842105481 u B3u (3) + 10 4 -0.0606102830 -1.6492896498 Ag Ag (1) + 11 24 -0.0604920244 -1.6460716693 g B3g (6) + 12 18 -0.0604920244 -1.6460716693 g B1g (4) + 13 5 -0.0602084741 -1.6383558730 g Ag (1) + 14 26 -0.0602084741 -1.6383558730 g B2g (7) + 15 12 0.1648024935 4.4845038347 Au B2u (2) + 16 22 0.2131739739 5.8007587340 u B1u (5) + 17 16 0.2131739739 5.8007587340 u B3u (3) + 18 6 0.3419445301 9.3047837101 Ag Ag (1) + 19 7 1.3695281551 37.2667557044 Ag Ag (1) + 20 25 1.3762096275 37.4485678134 g B3g (6) + 21 19 1.3762096275 37.4485678134 g B1g (4) + 22 27 1.3973824264 38.0247089613 g B2g (7) + 23 8 1.3973824264 38.0247089613 g Ag (1) + 24 9 24.7272025804 672.8613898259 Ag Ag (1) + 25 13 28.9700836908 788.3160544411 Au B2u (2) + 26 23 28.9896220276 788.8477196133 u B3u (5) + 27 17 28.9896220276 788.8477196133 u B1u (3) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1068713255 -465.5016344131 Ag Ag (1) + 2 2 -1.9920763122 -54.2071522936 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 14 -0.9958969764 -27.0997344527 u B3u (3) + 4 20 -0.9958969764 -27.0997344527 u B1u (5) + 5 10 -0.9139329179 -24.8693790305 Au B2u (2) + 6 3 -0.3907838873 -10.6337701837 Ag Ag (1) + 7 21 -0.3016561185 -8.2084802953 u B1u (5) + 8 15 -0.3016561185 -8.2084802953 u B3u (3) + 9 11 -0.2900082495 -7.8915256664 Au B2u (2) + 10 4 -0.0569286356 -1.5491069289 g Ag (1) + 11 26 -0.0569286356 -1.5491069289 g B2g (7) + 12 18 -0.0369980452 -1.0067679932 g B1g (4) + 13 24 -0.0369980452 -1.0067679932 g B3g (6) + 14 5 -0.0307124995 -0.8357295984 Ag Ag (1) + 15 22 0.2252854534 6.1303288466 u B1u (5) + 16 16 0.2252854534 6.1303288466 u B3u (3) + 17 12 0.2685943036 7.3088225732 Au B2u (2) + 18 6 0.3712439841 10.1020623853 Ag Ag (1) + 19 7 1.4104532155 38.3803832139 g Ag (1) + 20 27 1.4104532155 38.3803832139 g B2g (7) + 21 25 1.4634216166 39.8217266839 g B3g (6) + 22 19 1.4634216166 39.8217266839 g B1g (4) + 23 8 1.4811410261 40.3038963304 Ag Ag (1) + 24 9 24.7567078364 673.6642686569 Ag Ag (1) + 25 23 28.9981611913 789.0800820725 u B3u (5) + 26 17 28.9981611913 789.0800820725 u B1u (3) + 27 13 29.0436193684 790.3170619581 Au B2u (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.57 seconds. +--executable xvscf finished with status 0 in 0.63 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1496013 1 15 -0.3044392 3 + 2 -2.1541598 1 16 0.2131740 3 + 3 -1.7507300 2 17 28.9896220 3 + 4 -0.3976920 1 18 -0.0604920 4 + 5 -0.0606103 1 19 1.3762096 4 + 6 -0.0602085 1 20 -1.0374772 5 + 7 0.3419445 1 21 -0.3044392 5 + 8 1.3695282 1 22 0.2131740 5 + 9 1.3973824 1 23 28.9896220 5 + 10 24.7272026 1 24 -0.0604920 6 + 11 -0.3146432 2 25 1.3762096 6 + 12 0.1648025 2 26 -0.0602085 7 + 13 28.9700837 2 27 1.3973824 7 + 14 -1.0374772 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1068713 1 15 -0.3016561 3 + 2 -1.9920763 1 16 0.2252855 3 + 3 -0.3907839 1 17 28.9981612 3 + 4 -0.0569286 1 18 -0.0369980 4 + 5 -0.0307125 1 19 1.4634216 4 + 6 0.3712440 1 20 -0.9958970 5 + 7 1.4104532 1 21 -0.3016561 5 + 8 1.4811410 1 22 0.2252855 5 + 9 24.7567078 1 23 28.9981612 5 + 10 -0.9139329 2 24 -0.0369980 6 + 11 -0.2900082 2 25 1.4634216 6 + 12 0.2685943 2 26 -0.0569286 7 + 13 29.0436194 2 27 1.4104532 7 + 14 -0.9958970 3 +------------------------------------------------------------------------ + -17.1496013481500 -2.15415984920841 -1.75073004790324 + -0.397691981599472 -6.061028304107410E-002 -6.020847411409203E-002 + 0.341944530099421 1.36952815505981 1.39738242640536 + 24.7272025804431 -0.314643174531278 0.164802493456721 + 28.9700836908240 -1.03747722248719 -0.304439154243509 + 0.213173973875523 28.9896220275702 -6.049202442527923E-002 + 1.37620962752830 -1.03747722248719 -0.304439154243510 + 0.213173973875523 28.9896220275702 -6.049202442527930E-002 + 1.37620962752830 -6.020847411408872E-002 1.39738242640536 + -17.1068713255157 -1.99207631220914 -0.390783887295755 + -5.692863556958384E-002 -3.071249947649623E-002 0.371243984065309 + 1.41045321546970 1.48114102608903 24.7567078363590 + -0.913932917888263 -0.290008249501802 0.268594303560236 + 29.0436193684325 -0.995896976434591 -0.301656118493586 + 0.225285453389125 28.9981611913368 -3.699804520714269E-002 + 1.46342161655529 -0.995896976434590 -0.301656118493587 + 0.225285453389125 28.9981611913368 -3.699804520714134E-002 + 1.46342161655528 -5.692863556958044E-002 1.41045321546970 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 6.24 seconds. +--executable xvtran finished with status 0 in 6.31 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6303 + PPPH 3052 + PPHH 439 + PHPH 326 + PHHH 94 + HHHH 13 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 7333 + PPPH 2402 + PPHH 243 + PHPH 201 + PHHH 42 + HHHH 6 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 13269 + PPPH1H 3319 + PPPH2H 2226 + PPHH 582 + PHPH1P 189 + PHPH2P 356 + PHHH1P 51 + PHHH2P 72 + HHHH 12 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.805550713137 a.u. + E2(AA) = -0.003755249512 a.u. + E2(BB) = -0.000580618887 a.u. + E2(AB) = -0.079168520465 a.u. + E2(SINGLE) = -0.003091208576 a.u. + E2(TOT) = -0.083504388864 a.u. + Total MP2 energy = -52.892146310577 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 19 14]-0.01226 [ 3 2 25 20]-0.01226 [ 3 2 18 14]-0.00954 +[ 3 2 24 20]-0.00954 [ 3 2 12 7]-0.00913 [ 3 2 12 4]-0.00557 +[ 3 2 11 7]-0.00490 [ 3 2 11 4]-0.00315 [ 3 1 13 10] 0.00208 +[ 3 2 25 22]-0.00197 [ 3 2 19 16]-0.00197 [ 3 2 25 21]-0.00178 +[ 3 2 19 15]-0.00178 [ 2 1 17 14]-0.00162 [ 2 1 23 20]-0.00162 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 113 symmetry allowed elements): 0.0260714066. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 17 14]-0.00161 [ 2 1 23 20]-0.00161 [ 2 1 13 10]-0.00157 +[ 2 1 13 12]-0.00103 [ 2 1 23 22]-0.00099 [ 2 1 17 16]-0.00099 +[ 2 1 22 20] 0.00078 [ 2 1 16 14] 0.00078 [ 2 1 12 10] 0.00078 +[ 2 1 13 11]-0.00048 [ 2 1 17 15]-0.00047 [ 2 1 23 21]-0.00047 +[ 2 1 9 6]-0.00036 [ 2 1 21 20] 0.00020 [ 2 1 15 14] 0.00020 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0036669781. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 14 14]-0.07125 [ 2 2 20 20]-0.07125 [ 3 2 8 10] 0.02651 +[ 3 2 25 20]-0.02373 [ 3 2 19 14]-0.02373 [ 3 2 5 10]-0.01975 +[ 3 2 18 14]-0.01755 [ 3 2 24 20]-0.01755 [ 3 2 12 6]-0.01501 +[ 2 2 7 6]-0.01343 [ 2 2 20 22]-0.01145 [ 2 2 14 16]-0.01145 +[ 3 2 14 19]-0.01122 [ 3 2 20 25]-0.01122 [ 2 2 22 20]-0.01061 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 582 symmetry allowed elements): 0.1288563876. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.34/ 23.72 seconds. +--executable xintprc finished with status 0 in 23.78 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.086631271242 a.u. + The total correlation energy is -0.104622874175 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.32633832E-01. + Largest element of DIIS residual : -0.32633832E-01. + The total correlation energy is -0.110978810471 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16187178E-01. + Largest element of DIIS residual : -0.28467544E-02. + The total correlation energy is -0.115997193918 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.16473902E-02. + Largest element of DIIS residual : -0.35869523E-03. + The total correlation energy is -0.116359134417 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16423947E-03. + Largest element of DIIS residual : 0.50293136E-04. + The total correlation energy is -0.116401094292 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.31668722E-04. + Largest element of DIIS residual : 0.10945362E-04. + The total correlation energy is -0.116386762608 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.11208299E-04. + Largest element of DIIS residual : 0.27008816E-05. + The total correlation energy is -0.116390522957 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.12327433E-05. + Largest element of DIIS residual : 0.63129067E-06. + The total correlation energy is -0.116390416044 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.28392824E-06. + Largest element of DIIS residual : -0.98082376E-07. + The total correlation energy is -0.116390374930 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.33651920E-07. + Largest element of DIIS residual : -0.19164752E-07. + The total correlation energy is -0.116390376878 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.76112224E-08. + Largest element of DIIS residual : -0.41472829E-08. + The total correlation energy is -0.116390377440 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.17235523E-08. + Largest element of DIIS residual : -0.64440594E-09. + The total correlation energy is -0.116390377400 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.28524534E-09. + Largest element of DIIS residual : -0.10267057E-09. + The total correlation energy is -0.116390377387 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.44852937E-10. + Largest element of DIIS residual : -0.27803828E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.116390377383 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.01259 [ 2 8 ]-0.01246 [ 2 4 ] 0.01098 +[ 2 5 ] 0.00951 [ 3 12 ]-0.00173 [ 3 11 ]-0.00090 +[ 1 7 ] 0.00074 [ 1 8 ]-0.00070 [ 1 10 ]-0.00036 +[ 1 4 ] 0.00035 [ 1 5 ] 0.00024 [ 2 10 ]-0.00012 +[ 3 13 ] 0.00005 [ 2 6 ] 0.00000 [ 2 9 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 17 symmetry allowed elements): 0.0230220280. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 19 14]-0.01146 [ 3 2 25 20]-0.01146 [ 3 2 12 7]-0.01098 +[ 3 2 18 14]-0.00988 [ 3 2 24 20]-0.00988 [ 3 2 12 4]-0.00673 +[ 3 2 11 7]-0.00606 [ 3 2 11 4]-0.00390 [ 3 2 25 22]-0.00219 +[ 3 2 19 16]-0.00219 [ 3 1 13 10] 0.00213 [ 3 2 25 21]-0.00185 +[ 3 2 19 15]-0.00185 [ 2 1 17 14]-0.00151 [ 2 1 23 20]-0.00151 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 113 symmetry allowed elements): 0.0269842244. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.02512 [ 2 5 ]-0.02039 [ 2 3 ]-0.00268 +[ 2 6 ]-0.00205 [ 1 8 ] 0.00083 [ 1 6 ]-0.00039 +[ 1 5 ]-0.00029 [ 1 9 ] 0.00025 [ 1 3 ]-0.00018 +[ 2 9 ]-0.00015 [ 2 7 ] 0.00000 [ 2 4 ] 0.00000 +[ 1 7 ]-0.00000 [ 1 4 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 14 symmetry allowed elements): 0.0325471751. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 13 10]-0.00156 [ 2 1 17 14]-0.00148 [ 2 1 23 20]-0.00148 +[ 2 1 13 12]-0.00105 [ 2 1 23 22]-0.00099 [ 2 1 17 16]-0.00099 +[ 2 1 12 10] 0.00075 [ 2 1 22 20] 0.00057 [ 2 1 16 14] 0.00057 +[ 2 1 13 11]-0.00048 [ 2 1 17 15]-0.00046 [ 2 1 23 21]-0.00046 +[ 2 1 9 6]-0.00040 [ 2 1 9 3]-0.00017 [ 2 1 11 10] 0.00017 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0034732898. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 14 14]-0.13678 [ 2 2 20 20]-0.13678 [ 3 2 8 10] 0.03542 +[ 3 2 25 20]-0.03114 [ 3 2 19 14]-0.03114 [ 3 2 5 10]-0.02981 +[ 3 2 18 14]-0.02580 [ 3 2 24 20]-0.02580 [ 2 2 20 22]-0.02135 +[ 2 2 14 16]-0.02135 [ 2 2 22 20]-0.02062 [ 2 2 16 14]-0.02062 +[ 3 2 14 19]-0.02021 [ 3 2 20 25]-0.02021 [ 2 2 14 15]-0.01836 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 582 symmetry allowed elements): 0.2240495269. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.086631271242 -52.892181984379 DIIS + 1 -0.104622874175 -52.910173587312 DIIS + 2 -0.110978810471 -52.916529523608 DIIS + 3 -0.115997193918 -52.921547907055 DIIS + 4 -0.116359134417 -52.921909847555 DIIS + 5 -0.116401094292 -52.921951807429 DIIS + 6 -0.116386762608 -52.921937475745 DIIS + 7 -0.116390522957 -52.921941236094 DIIS + 8 -0.116390416044 -52.921941129181 DIIS + 9 -0.116390374930 -52.921941088068 DIIS + 10 -0.116390376878 -52.921941090016 DIIS + 11 -0.116390377440 -52.921941090578 DIIS + 12 -0.116390377400 -52.921941090538 DIIS + 13 -0.116390377383 -52.921941090521 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000022670676564 + @TRPS2-I, E4ST B 0.000002713616250 + E(CCSD) = -52.921941090521 + E(CCSD(T)) = -52.922772095133 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.06 seconds. +--executable xvcc finished with status 0 in 0.14 seconds (walltime). + The final electronic energy is -52.922772095132601 a.u. + This computation required 33.39 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..8678bf3 --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1395 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra290 + Tue 19 Mar 2024 12:18:57 AM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 33.70 seconds. +--executable xjoda finished with status 0 in 33.77 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 5 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 45840.0000000000 9.200000000000000E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 6868.00000000000 7.170000000000000E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1563.00000000000 3.749000000000000E-003 -8.240000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 442.400000000000 1.553200000000000E-002 -3.478000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 144.300000000000 5.314600000000000E-002 -1.196600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.1800000000000 0.146787000000000 -3.538800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3400000000000 0.304663000000000 -8.007700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.38100000000000 0.397684000000000 -0.146722000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.52900000000000 0.217641000000000 -0.116360000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.05400000000000 1.696300000000000E-002 0.279919000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.411800000000000 -2.745000000000000E-003 0.585481000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.155200000000000 9.530000000000000E-004 0.284028000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9.86200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.6270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 71.8940000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.464000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 8 + 49.3300000000000 5.533000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3700000000000 3.796200000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.43500000000000 0.149028000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.18200000000000 0.348922000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.417300000000000 0.458972000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.142800000000000 0.244923000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 33.3490000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 98.2450000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.402000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 2.83700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.968000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.335000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.8280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 45.2180000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.111000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.02700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.685000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 28.3640000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.245000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42700000000000 1.00000000000000 0.000000000000000E+000 + 0.559000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.03 SECONDS. + @TWOEL-I, 58469 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458386 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 268592 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971265 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1756712. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 2.74/ 2.95 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.79/ 3.24 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 3.28 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.002 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.053867663331708 0.1016258368D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.775172661854668 0.8764869944D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.814478536824353 0.2595422299D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815243370731430 0.4089610791D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815267666174286 0.1878282058D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815268213882021 0.1271550061D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815268223826820 0.1371285005D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815268223855227 0.6702413516D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815268223855234 0.2100501750D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815268223855441 0.1717208123D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815268223855497 0.1511501091D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815268223855426 0.1363858471D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.815268223855433 0.5676475956D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1402896665 -466.4109937023 Ag Ag (1) + 2 2 -2.1531156199 -58.5892546388 Ag Ag (1) + 3 28 -1.7554835447 -47.7691357874 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 70 -1.0385275408 -28.2597710848 u B1u (5) + 5 44 -1.0385275408 -28.2597710848 u B3u (3) + 6 3 -0.3984791721 -10.8431695294 Ag Ag (1) + 7 29 -0.3161882153 -8.6039187542 Au B2u (2) + 8 71 -0.3061475754 -8.3306990517 u B1u (5) + 9 45 -0.3061475754 -8.3306990517 u B3u (3) + 10 4 -0.1986417699 -5.4053173604 g Ag (1) + 11 96 -0.1986417699 -5.4053173604 g B2g (7) + 12 86 -0.1963664703 -5.3434033109 g B3g (6) + 13 60 -0.1963664703 -5.3434033109 g B1g (4) + 14 5 -0.1954778130 -5.3192217146 Ag Ag (1) + 15 30 -0.0552704768 -1.5039861340 Au B2u (2) + 16 72 -0.0369294856 -1.0049023920 u B1u (5) + 17 46 -0.0369294856 -1.0049023920 u B3u (3) + 18 6 -0.0021364531 -0.0581358439 Ag Ag (1) + 19 7 0.3294556899 8.9649450917 Ag Ag (1) + 20 61 0.3314680632 9.0197045522 g B1g (4) + 21 87 0.3314680632 9.0197045522 g B3g (6) + 22 97 0.3384111181 9.2086346828 g B2g (7) + 23 8 0.3384111181 9.2086346828 g Ag (1) + 24 73 0.3459280136 9.4131798077 u B1u (5) + 25 47 0.3459280136 9.4131798077 u B3u (3) + 26 106 0.3530599454 9.6072495371 u Au (8) + 27 31 0.3530599454 9.6072495371 u B2u (2) + 28 74 0.3574226414 9.7259645305 u B1u (5) + 29 48 0.3574226414 9.7259645305 u B3u (3) + 30 32 0.3588859111 9.7657821241 Au B2u (2) + 31 33 1.1617172601 31.6119337658 Au B2u (2) + 32 75 1.2052713562 32.7971009738 u B1u (5) + 33 49 1.2052713562 32.7971009738 u B3u (3) + 34 9 1.7707974825 48.1858492207 Ag Ag (1) + 35 10 1.9719623239 53.6598228460 g Ag (1) + 36 98 1.9719623239 53.6598228460 g B2g (7) + 37 88 1.9840062734 53.9875553728 g B3g (6) + 38 62 1.9840062734 53.9875553728 g B1g (4) + 39 11 1.9926319875 54.2222729868 g Ag (1) + 40 99 1.9926319875 54.2222729868 g B2g (7) + 41 63 1.9978006665 54.3629198939 g B1g (4) + 42 89 1.9978006665 54.3629198939 g B3g (6) + 43 12 1.9995205295 54.4097197456 Ag Ag (1) + 44 13 2.1411908591 58.2647654009 Ag Ag (1) + 45 64 2.1452766957 58.3759466668 g B1g (4) + 46 90 2.1452766957 58.3759466668 g B3g (6) + 47 14 2.1594525742 58.7616919298 g Ag (1) + 48 100 2.1594525742 58.7616919298 g B2g (7) + 49 76 2.1686136828 59.0109783680 u B1u (5) + 50 50 2.1686136828 59.0109783680 u B3u (3) + 51 34 2.1823031968 59.3834889841 u B2u (2) + 52 107 2.1823031968 59.3834889841 u Au (8) + 53 77 2.1906374364 59.6102751724 u B1u (5) + 54 51 2.1906374364 59.6102751724 u B3u (3) + 55 35 2.1934275698 59.6861985621 Au B2u (2) + 56 36 6.0765590886 165.3515791124 Au B2u (2) + 57 78 6.0843679685 165.5640695381 u B1u (5) + 58 52 6.0843679685 165.5640695382 u B3u (3) + 59 15 7.0295152911 191.2828357036 g Ag (1) + 60 101 7.0295152911 191.2828357036 g B2g (7) + 61 91 7.0535483013 191.9368071563 g B3g (6) + 62 65 7.0535483013 191.9368071563 g B1g (4) + 63 102 7.0707645118 192.4052840620 g B2g (7) + 64 16 7.0707645118 192.4052840620 g Ag (1) + 65 92 7.0811117837 192.6868476451 g B3g (6) + 66 66 7.0811117837 192.6868476451 g B1g (4) + 67 17 7.0845635678 192.7807754642 Ag Ag (1) + 68 79 7.8420023135 213.3917315750 u B1u (5) + 69 53 7.8420023135 213.3917315750 u B3u (3) + 70 37 7.8648558018 214.0136066078 u B2u (2) + 71 108 7.8648558018 214.0136066078 u Au (8) + 72 80 7.8786640351 214.3893477381 u B1u (5) + 73 54 7.8786640351 214.3893477381 u B3u (3) + 74 38 7.8832834940 214.5150496066 Au B2u (2) + 75 103 8.1950778206 222.9994045683 g B2g (7) + 76 18 8.1950778206 222.9994045684 g Ag (1) + 77 67 8.2034567236 223.2274061109 g B1g (4) + 78 93 8.2034567236 223.2274061109 g B3g (6) + 79 19 8.2063789516 223.3069239770 Ag Ag (1) + 80 20 11.0368017423 300.3266437185 Ag Ag (1) + 81 81 24.6797625408 671.5704807190 u B1u (5) + 82 55 24.6797625408 671.5704807191 u B3u (3) + 83 39 24.7098015964 672.3878849772 Au B2u (2) + 84 104 35.4501211305 964.6468376596 g B2g (7) + 85 21 35.4501211305 964.6468376596 g Ag (1) + 86 68 35.4769845769 965.3778291967 g B1g (4) + 87 94 35.4769845769 965.3778291967 g B3g (6) + 88 22 35.4859271662 965.6211694251 Ag Ag (1) + 89 23 46.5541956585 1266.8040669432 Ag Ag (1) + 90 82 90.1011077045 2451.7757865119 u B1u (5) + 91 56 90.1011077045 2451.7757865120 u B3u (3) + 92 40 90.1324554002 2452.6288006771 Au B2u (2) + 93 57 110.6331034330 3010.4797942480 u B3u (3) + 94 83 110.6331034330 3010.4797942480 u B1u (5) + 95 41 110.6540575422 3011.0499845460 u B2u (2) + 96 109 110.6540575422 3011.0499845460 u Au (8) + 97 84 110.6666339337 3011.3922055568 u B1u (5) + 98 58 110.6666339337 3011.3922055568 u B3u (3) + 99 42 110.6708267209 3011.5062970964 Au B2u (2) + 100 105 155.3549744262 4227.4237722079 g B2g (7) + 101 24 155.3549744262 4227.4237722080 g Ag (1) + 102 69 155.3742144420 4227.9473196562 g B1g (4) + 103 95 155.3742144420 4227.9473196562 g B3g (6) + 104 25 155.3806010875 4228.1211091148 Ag Ag (1) + 105 26 163.4099215290 4446.6100260908 Ag Ag (1) + 106 85 307.7937263703 8375.4930963775 u B1u (5) + 107 59 307.7937263703 8375.4930963775 u B3u (3) + 108 43 307.8110049297 8375.9632698801 Au B2u (2) + 109 27 684.5351481846 18627.1483680267 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0960187840 -465.2063217453 Ag Ag (1) + 2 2 -1.9912966510 -54.1859366347 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 44 -0.9972543921 -27.1366716119 u B3u (3) + 4 70 -0.9972543921 -27.1366716119 u B1u (5) + 5 28 -0.9153685415 -24.9084443357 Au B2u (2) + 6 3 -0.3916864554 -10.6583303104 Ag Ag (1) + 7 45 -0.3034345030 -8.2568725989 u B3u (3) + 8 71 -0.3034345030 -8.2568725989 u B1u (5) + 9 29 -0.2921174316 -7.9489194297 Au B2u (2) + 10 96 -0.1974973270 -5.3741754861 g B2g (7) + 11 4 -0.1974973270 -5.3741754861 g Ag (1) + 12 60 -0.1880275148 -5.1164887939 g B1g (4) + 13 86 -0.1880275148 -5.1164887939 g B3g (6) + 14 5 -0.1849318129 -5.0322504634 Ag Ag (1) + 15 72 -0.0319541718 -0.8695172190 u B1u (5) + 16 46 -0.0319541718 -0.8695172190 u B3u (3) + 17 30 -0.0118857584 -0.3234279296 Au B2u (2) + 18 6 0.0098983409 0.2693475497 Ag Ag (1) + 19 97 0.3437541751 9.3540266528 g B2g (7) + 20 7 0.3437541751 9.3540266528 g Ag (1) + 21 73 0.3464968282 9.4286580390 u B1u (5) + 22 47 0.3464968282 9.4286580390 u B3u (3) + 23 31 0.3559846832 9.6868356995 u B2u (2) + 24 106 0.3559846832 9.6868356995 u Au (8) + 25 74 0.3617785021 9.8444935255 u B1u (5) + 26 48 0.3617785021 9.8444935255 u B3u (3) + 27 32 0.3637310180 9.8976241857 Au B2u (2) + 28 61 0.3698101263 10.0630451322 g B1g (4) + 29 87 0.3698101263 10.0630451322 g B3g (6) + 30 8 0.3783449198 10.2952886702 Ag Ag (1) + 31 75 1.2202275405 33.2040794404 u B1u (5) + 32 49 1.2202275405 33.2040794404 u B3u (3) + 33 33 1.2779925308 34.7759447375 Au B2u (2) + 34 9 1.8077557837 49.1915357245 Ag Ag (1) + 35 10 1.9730055248 53.6882097853 g Ag (1) + 36 98 1.9730055248 53.6882097853 g B2g (7) + 37 88 1.9885748054 54.1118714495 g B3g (6) + 38 62 1.9885748054 54.1118714495 g B1g (4) + 39 11 1.9997992881 54.4173051527 g Ag (1) + 40 99 1.9997992881 54.4173051527 g B2g (7) + 41 63 2.0065778921 54.6017603426 g B1g (4) + 42 89 2.0065778921 54.6017603426 g B3g (6) + 43 12 2.0088451153 54.6634546228 Ag Ag (1) + 44 13 2.1719109169 59.1007006707 g Ag (1) + 45 100 2.1719109169 59.1007006707 g B2g (7) + 46 50 2.1727962362 59.1247914328 u B3u (3) + 47 76 2.1727962362 59.1247914328 u B1u (5) + 48 34 2.2033178131 59.9553257648 u B2u (2) + 49 107 2.2033178131 59.9553257648 u Au (8) + 50 77 2.2220307407 60.4645304123 u B1u (5) + 51 51 2.2220307407 60.4645304123 u B3u (3) + 52 90 2.2261308724 60.5761006661 g B3g (6) + 53 64 2.2261308724 60.5761006661 g B1g (4) + 54 35 2.2283510259 60.6365141165 Au B2u (2) + 55 14 2.2444843727 61.0755247998 Ag Ag (1) + 56 78 6.1024575990 166.0563134100 u B1u (5) + 57 52 6.1024575991 166.0563134100 u B3u (3) + 58 36 6.1866990800 168.3486406455 Au B2u (2) + 59 101 7.0336479911 191.3952921861 g B2g (7) + 60 15 7.0336479911 191.3952921861 g Ag (1) + 61 91 7.0715738657 192.4273077010 g B3g (6) + 62 65 7.0715738657 192.4273077010 g B1g (4) + 63 16 7.0989051710 193.1710303284 g Ag (1) + 64 102 7.0989051710 193.1710303284 g B2g (7) + 65 66 7.1154049004 193.6200107898 g B1g (4) + 66 92 7.1154049004 193.6200107898 g B3g (6) + 67 17 7.1209220699 193.7701406057 Ag Ag (1) + 68 79 7.8505416507 213.6240987547 u B1u (5) + 69 53 7.8505416507 213.6240987547 u B3u (3) + 70 37 7.9066076910 215.1497332728 u B2u (2) + 71 108 7.9066076910 215.1497332728 u Au (8) + 72 80 7.9407584117 216.0790216288 u B1u (5) + 73 54 7.9407584117 216.0790216288 u B3u (3) + 74 38 7.9522440066 216.3915605527 Au B2u (2) + 75 103 8.2085605114 223.3662872367 g B2g (7) + 76 18 8.2085605114 223.3662872367 g Ag (1) + 77 67 8.2804339076 225.3220617789 g B1g (4) + 78 93 8.2804339076 225.3220617789 g B3g (6) + 79 19 8.3045761068 225.9790044169 Ag Ag (1) + 80 20 11.0740905430 301.3413235731 Ag Ag (1) + 81 81 24.6910812739 671.8784791045 u B1u (5) + 82 55 24.6910812739 671.8784791045 u B3u (3) + 83 39 24.7657234601 673.9095962506 Au B2u (2) + 84 104 35.4571184195 964.8372435718 g B2g (7) + 85 21 35.4571184195 964.8372435718 g Ag (1) + 86 68 35.5131500194 966.3619409209 g B1g (4) + 87 94 35.5131500194 966.3619409209 g B3g (6) + 88 22 35.5317958024 966.8693184706 Ag Ag (1) + 89 23 46.5698703963 1267.2305982414 Ag Ag (1) + 90 82 90.1055092561 2451.8955588203 u B1u (5) + 91 56 90.1055092561 2451.8955588203 u B3u (3) + 92 40 90.1511614525 2453.1378182388 Au B2u (2) + 93 57 110.6354279021 3010.5430462681 u B3u (3) + 94 83 110.6354279021 3010.5430462681 u B1u (5) + 95 41 110.6656956925 3011.3666747156 u B2u (2) + 96 109 110.6656956925 3011.3666747156 u Au (8) + 97 58 110.6838666602 3011.8611318860 u B3u (3) + 98 84 110.6838666602 3011.8611318860 u B1u (5) + 99 42 110.6899253826 3012.0259981042 Au B2u (2) + 100 105 155.3567980311 4227.4733950205 g B2g (7) + 101 24 155.3567980311 4227.4733950205 g Ag (1) + 102 69 155.3825767769 4228.1748703559 g B1g (4) + 103 95 155.3825767769 4228.1748703559 g B3g (6) + 104 25 155.3911260118 4228.4075068660 Ag Ag (1) + 105 26 163.4147060935 4446.7402207078 Ag Ag (1) + 106 85 307.7949580776 8375.5266128358 u B1u (5) + 107 59 307.7949580776 8375.5266128358 u B3u (3) + 108 43 307.8157950782 8376.0936164486 Au B2u (2) + 109 27 684.5363558370 18627.1812299186 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.38/ 1.61 seconds. +--executable xvscf finished with status 0 in 1.64 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58469 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 268592 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458386 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971265 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391503 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1402897 1 56 90.1011077 3 + 2 -2.1531156 1 57 110.6331034 3 + 3 -1.7554835 2 58 110.6666339 3 + 4 -0.3984792 1 59 307.7937264 3 + 5 -0.1986418 1 60 -0.1963665 4 + 6 -0.1954778 1 61 0.3314681 4 + 7 -0.0021365 1 62 1.9840063 4 + 8 0.3294557 1 63 1.9978007 4 + 9 0.3384111 1 64 2.1452767 4 + 10 1.7707975 1 65 7.0535483 4 + 11 1.9719623 1 66 7.0811118 4 + 12 1.9926320 1 67 8.2034567 4 + 13 1.9995205 1 68 35.4769846 4 + 14 2.1411909 1 69 155.3742144 4 + 15 2.1594526 1 70 -1.0385275 5 + 16 7.0295153 1 71 -0.3061476 5 + 17 7.0707645 1 72 -0.0369295 5 + 18 7.0845636 1 73 0.3459280 5 + 19 8.1950778 1 74 0.3574226 5 + 20 8.2063790 1 75 1.2052714 5 + 21 11.0368017 1 76 2.1686137 5 + 22 35.4501211 1 77 2.1906374 5 + 23 35.4859272 1 78 6.0843680 5 + 24 46.5541957 1 79 7.8420023 5 + 25 155.3549744 1 80 7.8786640 5 + 26 155.3806011 1 81 24.6797625 5 + 27 163.4099215 1 82 90.1011077 5 + 28 684.5351482 1 83 110.6331034 5 + 29 -0.3161882 2 84 110.6666339 5 + 30 -0.0552705 2 85 307.7937264 5 + 31 0.3530599 2 86 -0.1963665 6 + 32 0.3588859 2 87 0.3314681 6 + 33 1.1617173 2 88 1.9840063 6 + 34 2.1823032 2 89 1.9978007 6 + 35 2.1934276 2 90 2.1452767 6 + 36 6.0765591 2 91 7.0535483 6 + 37 7.8648558 2 92 7.0811118 6 + 38 7.8832835 2 93 8.2034567 6 + 39 24.7098016 2 94 35.4769846 6 + 40 90.1324554 2 95 155.3742144 6 + 41 110.6540575 2 96 -0.1986418 7 + 42 110.6708267 2 97 0.3384111 7 + 43 307.8110049 2 98 1.9719623 7 + 44 -1.0385275 3 99 1.9926320 7 + 45 -0.3061476 3 100 2.1594526 7 + 46 -0.0369295 3 101 7.0295153 7 + 47 0.3459280 3 102 7.0707645 7 + 48 0.3574226 3 103 8.1950778 7 + 49 1.2052714 3 104 35.4501211 7 + 50 2.1686137 3 105 155.3549744 7 + 51 2.1906374 3 106 0.3530599 8 + 52 6.0843680 3 107 2.1823032 8 + 53 7.8420023 3 108 7.8648558 8 + 54 7.8786640 3 109 110.6540575 8 + 55 24.6797625 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.0960188 1 56 90.1055093 3 + 2 -1.9912967 1 57 110.6354279 3 + 3 -0.3916865 1 58 110.6838667 3 + 4 -0.1974973 1 59 307.7949581 3 + 5 -0.1849318 1 60 -0.1880275 4 + 6 0.0098983 1 61 0.3698101 4 + 7 0.3437542 1 62 1.9885748 4 + 8 0.3783449 1 63 2.0065779 4 + 9 1.8077558 1 64 2.2261309 4 + 10 1.9730055 1 65 7.0715739 4 + 11 1.9997993 1 66 7.1154049 4 + 12 2.0088451 1 67 8.2804339 4 + 13 2.1719109 1 68 35.5131500 4 + 14 2.2444844 1 69 155.3825768 4 + 15 7.0336480 1 70 -0.9972544 5 + 16 7.0989052 1 71 -0.3034345 5 + 17 7.1209221 1 72 -0.0319542 5 + 18 8.2085605 1 73 0.3464968 5 + 19 8.3045761 1 74 0.3617785 5 + 20 11.0740905 1 75 1.2202275 5 + 21 35.4571184 1 76 2.1727962 5 + 22 35.5317958 1 77 2.2220307 5 + 23 46.5698704 1 78 6.1024576 5 + 24 155.3567980 1 79 7.8505417 5 + 25 155.3911260 1 80 7.9407584 5 + 26 163.4147061 1 81 24.6910813 5 + 27 684.5363558 1 82 90.1055093 5 + 28 -0.9153685 2 83 110.6354279 5 + 29 -0.2921174 2 84 110.6838667 5 + 30 -0.0118858 2 85 307.7949581 5 + 31 0.3559847 2 86 -0.1880275 6 + 32 0.3637310 2 87 0.3698101 6 + 33 1.2779925 2 88 1.9885748 6 + 34 2.2033178 2 89 2.0065779 6 + 35 2.2283510 2 90 2.2261309 6 + 36 6.1866991 2 91 7.0715739 6 + 37 7.9066077 2 92 7.1154049 6 + 38 7.9522440 2 93 8.2804339 6 + 39 24.7657235 2 94 35.5131500 6 + 40 90.1511615 2 95 155.3825768 6 + 41 110.6656957 2 96 -0.1974973 7 + 42 110.6899254 2 97 0.3437542 7 + 43 307.8157951 2 98 1.9730055 7 + 44 -0.9972544 3 99 1.9997993 7 + 45 -0.3034345 3 100 2.1719109 7 + 46 -0.0319542 3 101 7.0336480 7 + 47 0.3464968 3 102 7.0989052 7 + 48 0.3617785 3 103 8.2085605 7 + 49 1.2202275 3 104 35.4571184 7 + 50 2.1727962 3 105 155.3567980 7 + 51 2.2220307 3 106 0.3559847 8 + 52 6.1024576 3 107 2.2033178 8 + 53 7.8505417 3 108 7.9066077 8 + 54 7.9407584 3 109 110.6656957 8 + 55 24.6910813 3 +------------------------------------------------------------------------ + -17.1402896665023 -2.15311561994403 -1.75548354470617 + -0.398479172118986 -0.198641769915280 -0.195477812957119 + -2.136453082686340E-003 0.329455689918775 0.338411118148678 + 1.77079748252318 1.97196232389874 1.99263198749490 + 1.99952052954435 2.14119085914878 2.15945257416742 + 7.02951529114701 7.07076451181146 7.08456356776860 + 8.19507782056942 8.20637895157683 11.0368017422632 + 35.4501211305424 35.4859271662427 46.5541956585410 + 155.354974426180 155.380601087515 163.409921529045 + 684.535148184590 -0.316188215340156 -5.527047676787061E-002 + 0.353059945386207 0.358885911110390 1.16171726005764 + 2.18230319683569 2.19342756980604 6.07655908859161 + 7.86485580177573 7.88328349401764 24.7098015963878 + 90.1324554001564 110.654057542184 110.670826720864 + 307.811004929656 -1.03852754082145 -0.306147575418698 + -3.692948561954475E-002 0.345928013630746 0.357422641381362 + 1.20527135617160 2.16861368275692 2.19063743640301 + 6.08436796852471 7.84200231345187 7.87866403507157 + 24.6797625408166 90.1011077045040 110.633103433028 + 110.666633933678 307.793726370322 -0.196366470324718 + 0.331468063185186 1.98400627337568 1.99780066653510 + 2.14527669573672 7.05354830127199 7.08111178372263 + 8.20345672358913 35.4769845768558 155.374214442040 + -1.03852754082146 -0.306147575418717 -3.692948561958374E-002 + 0.345928013630741 0.357422641381344 1.20527135617152 + 2.16861368275692 2.19063743640301 6.08436796852154 + 7.84200231345182 7.87866403507147 24.6797625408134 + 90.1011077045031 110.633103433028 110.666633933678 + 307.793726370322 -0.196366470324722 0.331468063185196 + 1.98400627337568 1.99780066653510 2.14527669573675 + 7.05354830127196 7.08111178372262 8.20345672358917 + 35.4769845768558 155.374214442040 -0.198641769915275 + 0.338411118148670 1.97196232389875 1.99263198749490 + 2.15945257416742 7.02951529114703 7.07076451181138 + 8.19507782056934 35.4501211305421 155.354974426179 + 0.353059945386207 2.18230319683569 7.86485580177577 + 110.654057542184 + -17.0960187840098 -1.99129665104436 -0.391686455398311 + -0.197497327024331 -0.184931812891124 9.898340915093637E-003 + 0.343754175055580 0.378344919801827 1.80775578372443 + 1.97300552478840 1.99979928814337 2.00884511526781 + 2.17191091691124 2.24448437266150 7.03364799108844 + 7.09890517100373 7.12092206990529 8.20856051135836 + 8.30457610680938 11.0740905430436 35.4571184194857 + 35.5317958024372 46.5698703962759 155.356798031097 + 155.391126011846 163.414706093474 684.536355836969 + -0.915368541524466 -0.292117431620773 -1.188575842772343E-002 + 0.355984683216774 0.363731018017320 1.27799253078418 + 2.20331781311965 2.22835102593468 6.18669907997111 + 7.90660769098425 7.95224400655486 24.7657234600780 + 90.1511614524816 110.665695692472 110.689925382633 + 307.815795078196 -0.997254392143397 -0.303434503034719 + -3.195417176093861E-002 0.346496828198127 0.361778502063294 + 1.22022754052184 2.17279623618131 2.22203074071908 + 6.10245759905135 7.85054165069489 7.94075841174482 + 24.6910812738961 90.1055092561134 110.635427902138 + 110.683866660230 307.794958077574 -0.188027514761075 + 0.369810126307409 1.98857480540725 2.00657789205081 + 2.22613087235013 7.07157386570081 7.11540490035438 + 8.28043390763256 35.5131500194481 155.382576776889 + -0.997254392143387 -0.303434503034709 -3.195417176095521E-002 + 0.346496828198115 0.361778502063294 1.22022754052176 + 2.17279623618131 2.22203074071906 6.10245759904860 + 7.85054165069482 7.94075841174472 24.6910812738933 + 90.1055092561125 110.635427902138 110.683866660230 + 307.794958077573 -0.188027514761073 0.369810126307418 + 1.98857480540724 2.00657789205081 2.22613087235012 + 7.07157386570079 7.11540490035438 8.28043390763256 + 35.5131500194481 155.382576776889 -0.197497327024333 + 0.343754175055574 1.97300552478841 1.99979928814338 + 2.17191091691125 7.03364799108843 7.09890517100377 + 8.20856051135826 35.4571184194853 155.356798031095 + 0.355984683216775 2.20331781311965 7.90660769098426 + 110.665695692472 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.63/ 269.65 seconds. +--executable xvtran finished with status 0 in 269.68 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2045224 + PPPH 234737 + PPHH 7294 + PHPH 5038 + PHHH 370 + HHHH 13 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2123071 + PPPH 163200 + PPHH 3525 + PHPH 2724 + PHHH 150 + HHHH 6 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4161715 + PPPH1H 239420 + PPPH2H 160160 + PPHH 9762 + PHPH1P 2676 + PHPH2P 5152 + PHHH1P 195 + PHHH2P 264 + HHHH 12 + + TOTAL 4579356 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815268223855 a.u. + E2(AA) = -0.007104705913 a.u. + E2(BB) = -0.001166379017 a.u. + E2(AB) = -0.106782295283 a.u. + E2(SINGLE) = -0.003553572136 a.u. + E2(TOT) = -0.115053380214 a.u. + Total MP2 energy = -52.933875176205 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 87 70]-0.01105 [ 3 2 61 44]-0.01105 [ 3 2 64 44] 0.00966 +[ 3 2 90 70] 0.00966 [ 3 2 33 10]-0.00671 [ 3 2 86 70]-0.00617 +[ 3 2 60 44]-0.00617 [ 3 2 33 7] 0.00553 [ 3 2 33 4]-0.00469 +[ 3 2 30 10]-0.00430 [ 3 2 30 7] 0.00419 [ 3 2 36 10]-0.00382 +[ 3 2 30 4]-0.00371 [ 3 2 29 7] 0.00348 [ 3 2 29 10]-0.00340 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2256 symmetry allowed elements): 0.0300737474. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 52 44] 0.00214 [ 2 1 78 70] 0.00214 [ 2 1 36 28] 0.00209 +[ 2 1 81 70]-0.00128 [ 2 1 55 44]-0.00128 [ 2 1 39 28]-0.00125 +[ 2 1 75 70] 0.00109 [ 2 1 49 44] 0.00109 [ 2 1 33 28] 0.00107 +[ 2 1 36 33] 0.00096 [ 2 1 52 49] 0.00094 [ 2 1 78 75] 0.00094 +[ 2 1 39 33]-0.00090 [ 2 1 81 75]-0.00089 [ 2 1 55 49]-0.00089 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0059801063. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 44 44]-0.07168 [ 2 2 70 70]-0.07168 [ 3 2 8 28]-0.02296 +[ 3 2 14 28] 0.02083 [ 3 2 61 44]-0.02067 [ 3 2 87 70]-0.02067 +[ 3 2 64 44] 0.01875 [ 3 2 90 70] 0.01875 [ 3 2 6 28] 0.01251 +[ 3 2 33 9]-0.01147 [ 3 2 86 70]-0.01121 [ 3 2 60 44]-0.01121 +[ 2 2 44 46]-0.01067 [ 2 2 70 72]-0.01067 [ 2 2 70 71]-0.01027 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9762 symmetry allowed elements): 0.1347286481. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 1.96/ 86.52 seconds. +--executable xintprc finished with status 0 in 86.58 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.118648912339 a.u. + transposing abij + The total correlation energy is -0.134680387945 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.30985183E-01. + Largest element of DIIS residual : -0.30985183E-01. + transposing abij + The total correlation energy is -0.140682261052 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16296108E-01. + Largest element of DIIS residual : -0.29287233E-02. + transposing abij + The total correlation energy is -0.145924834712 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.15234434E-02. + Largest element of DIIS residual : 0.29541468E-03. + transposing abij + The total correlation energy is -0.146287658147 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.28171332E-03. + Largest element of DIIS residual : 0.88668322E-04. + transposing abij + The total correlation energy is -0.146376544795 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.33175130E-04. + Largest element of DIIS residual : 0.18249447E-04. + transposing abij + The total correlation energy is -0.146366780242 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.76074462E-05. + Largest element of DIIS residual : -0.55418317E-05. + transposing abij + The total correlation energy is -0.146370133543 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.29541974E-05. + Largest element of DIIS residual : -0.23388192E-05. + transposing abij + The total correlation energy is -0.146370498000 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.12229046E-05. + Largest element of DIIS residual : -0.38301598E-06. + transposing abij + The total correlation energy is -0.146370626660 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.23455821E-06. + Largest element of DIIS residual : -0.86230628E-07. + transposing abij + The total correlation energy is -0.146370661433 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.20615631E-06. + Largest element of DIIS residual : -0.96060308E-07. + transposing abij + The total correlation energy is -0.146370703563 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.12948305E-06. + Largest element of DIIS residual : -0.18849819E-07. + transposing abij + The total correlation energy is -0.146370699126 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.77595893E-07. + Largest element of DIIS residual : -0.97769866E-08. + transposing abij + The total correlation energy is -0.146370708448 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.30519308E-07. + Largest element of DIIS residual : -0.10448735E-08. + transposing abij + The total correlation energy is -0.146370706910 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.11811488E-07. + Largest element of DIIS residual : 0.65295784E-09. + transposing abij + The total correlation energy is -0.146370707957 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.23088772E-08. + Largest element of DIIS residual : 0.13164866E-09. + transposing abij + The total correlation energy is -0.146370708328 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.10074923E-08. + Largest element of DIIS residual : 0.35152709E-10. + transposing abij + The total correlation energy is -0.146370708348 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.14653534E-08. + Largest element of DIIS residual : 0.36800178E-10. + transposing abij + The total correlation energy is -0.146370708413 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.11762353E-08. + Largest element of DIIS residual : 0.36886398E-10. + transposing abij + The total correlation energy is -0.146370708439 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.11260721E-08. + Largest element of DIIS residual : 0.35612406E-10. + transposing abij + The total correlation energy is -0.146370708507 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.15932277E-09. + Largest element of DIIS residual : 0.11275811E-10. + transposing abij + The total correlation energy is -0.146370708517 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.23682933E-09. + Largest element of DIIS residual : 0.41047066E-11. + transposing abij + The total correlation energy is -0.146370708492 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.42626731E-09. + Largest element of DIIS residual : 0.22553618E-11. + transposing abij + The total correlation energy is -0.146370708509 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.67339726E-10. + Largest element of DIIS residual : 0.40900482E-12. + Amplitude equations converged in 23iterations. + The total correlation energy is -0.146370708509 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 4 ] 0.01195 [ 2 7 ]-0.01165 [ 2 8 ] 0.01112 +[ 2 14 ]-0.00989 [ 2 10 ] 0.00765 [ 2 6 ]-0.00612 +[ 2 20 ] 0.00246 [ 3 33 ] 0.00159 [ 3 30 ] 0.00154 +[ 3 29 ] 0.00128 [ 1 20 ] 0.00090 [ 1 10 ] 0.00089 +[ 1 14 ]-0.00077 [ 1 21 ]-0.00055 [ 1 7 ]-0.00050 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 65 symmetry allowed elements): 0.0247387433. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 61 44]-0.01153 [ 3 2 87 70]-0.01153 [ 3 2 64 44] 0.00915 +[ 3 2 90 70] 0.00915 [ 3 2 33 10]-0.00819 [ 3 2 33 7] 0.00682 +[ 3 2 86 70]-0.00674 [ 3 2 60 44]-0.00674 [ 3 2 33 4]-0.00576 +[ 3 2 30 10]-0.00545 [ 3 2 30 7] 0.00529 [ 3 2 30 4]-0.00464 +[ 3 2 29 7] 0.00440 [ 3 2 29 10]-0.00435 [ 3 2 36 10]-0.00431 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2256 symmetry allowed elements): 0.0321859435. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.02211 [ 2 14 ] 0.01837 [ 2 5 ] 0.01203 +[ 2 19 ]-0.00432 [ 2 3 ]-0.00102 [ 1 19 ]-0.00091 +[ 1 14 ] 0.00087 [ 2 9 ] 0.00069 [ 2 6 ] 0.00048 +[ 1 8 ]-0.00046 [ 2 20 ]-0.00037 [ 1 9 ]-0.00032 +[ 1 22 ] 0.00029 [ 1 20 ] 0.00027 [ 2 17 ] 0.00026 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 50 symmetry allowed elements): 0.0315303299. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 36 28] 0.00208 [ 2 1 52 44] 0.00190 [ 2 1 78 70] 0.00190 +[ 2 1 39 28]-0.00125 [ 2 1 81 70]-0.00122 [ 2 1 55 44]-0.00122 +[ 2 1 33 28] 0.00106 [ 2 1 36 33] 0.00097 [ 2 1 52 49] 0.00097 +[ 2 1 78 75] 0.00097 [ 2 1 81 75]-0.00092 [ 2 1 55 49]-0.00092 +[ 2 1 39 33]-0.00092 [ 2 1 81 78]-0.00087 [ 2 1 55 52]-0.00087 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0057269049. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 44 44]-0.13746 [ 2 2 70 70]-0.13746 [ 3 2 8 28]-0.03243 +[ 3 2 61 44]-0.02859 [ 3 2 87 70]-0.02859 [ 3 2 14 28] 0.02627 +[ 3 2 64 44] 0.02336 [ 3 2 90 70] 0.02336 [ 2 2 44 46]-0.01909 +[ 2 2 70 72]-0.01909 [ 3 2 6 28] 0.01879 [ 2 2 70 71]-0.01843 +[ 2 2 44 45]-0.01843 [ 2 2 46 44]-0.01800 [ 2 2 72 70]-0.01800 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9762 symmetry allowed elements): 0.2266430077. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.118648912339 -52.933917136194 DIIS + 1 -0.134680387945 -52.949948611801 DIIS + 2 -0.140682261052 -52.955950484908 DIIS + 3 -0.145924834712 -52.961193058567 DIIS + 4 -0.146287658147 -52.961555882002 DIIS + 5 -0.146376544795 -52.961644768651 DIIS + 6 -0.146366780242 -52.961635004097 DIIS + 7 -0.146370133543 -52.961638357398 DIIS + 8 -0.146370498000 -52.961638721855 DIIS + 9 -0.146370626660 -52.961638850515 DIIS + 10 -0.146370661433 -52.961638885289 DIIS + 11 -0.146370703563 -52.961638927419 DIIS + 12 -0.146370699126 -52.961638922981 DIIS + 13 -0.146370708448 -52.961638932303 DIIS + 14 -0.146370706910 -52.961638930766 DIIS + 15 -0.146370707957 -52.961638931813 DIIS + 16 -0.146370708328 -52.961638932184 DIIS + 17 -0.146370708348 -52.961638932203 DIIS + 18 -0.146370708413 -52.961638932269 DIIS + 19 -0.146370708439 -52.961638932295 DIIS + 20 -0.146370708507 -52.961638932362 DIIS + 21 -0.146370708517 -52.961638932372 DIIS + 22 -0.146370708492 -52.961638932347 DIIS + 23 -0.146370708509 -52.961638932365 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.81526822385543 a.u. + The correlation energy is -0.14637070850944 a.u. + The total energy is -52.96163893236488 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 111.54/ 116.95 seconds. +--executable xvcc finished with status 0 in 116.99 seconds (walltime). + The final electronic energy is -52.961638932364878 a.u. + This computation required 512.04 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..bdb9d4e --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1323 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra994 + Tue 19 Mar 2024 12:17:56 AM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 1.15 seconds. +--executable xjoda finished with status 0 in 1.22 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 5 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 45840.0000000000 9.200000000000000E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 6868.00000000000 7.170000000000000E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1563.00000000000 3.749000000000000E-003 -8.240000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 442.400000000000 1.553200000000000E-002 -3.478000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 144.300000000000 5.314600000000000E-002 -1.196600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.1800000000000 0.146787000000000 -3.538800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3400000000000 0.304663000000000 -8.007700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.38100000000000 0.397684000000000 -0.146722000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.52900000000000 0.217641000000000 -0.116360000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.05400000000000 1.696300000000000E-002 0.279919000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.411800000000000 -2.745000000000000E-003 0.585481000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.155200000000000 9.530000000000000E-004 0.284028000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9.86200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.6270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 71.8940000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.464000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 8 + 49.3300000000000 5.533000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3700000000000 3.796200000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.43500000000000 0.149028000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.18200000000000 0.348922000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.417300000000000 0.458972000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.142800000000000 0.244923000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 33.3490000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 98.2450000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.402000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 2.83700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.968000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.335000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.8280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 45.2180000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.111000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.02700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.685000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 28.3640000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.245000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42700000000000 1.00000000000000 0.000000000000000E+000 + 0.559000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.04/ 0.04 SECONDS. + @TWOEL-I, 58469 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458386 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 268592 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971265 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1756712. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3.26/ 3.46 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.32/ 3.78 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 3.82 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.053867663331708 0.1016258368D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.775172661854668 0.8764869944D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.814478536824353 0.2595422299D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815243370731430 0.4089610791D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815267666174286 0.1878282058D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815268213882021 0.1271550061D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815268223826820 0.1371285005D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815268223855227 0.6702413516D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815268223855234 0.2100501750D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815268223855441 0.1717208123D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815268223855497 0.1511501091D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815268223855426 0.1363858471D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.815268223855433 0.5676475956D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1402896665 -466.4109937023 Ag Ag (1) + 2 2 -2.1531156199 -58.5892546388 Ag Ag (1) + 3 28 -1.7554835447 -47.7691357874 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 70 -1.0385275408 -28.2597710848 u B1u (5) + 5 44 -1.0385275408 -28.2597710848 u B3u (3) + 6 3 -0.3984791721 -10.8431695294 Ag Ag (1) + 7 29 -0.3161882153 -8.6039187542 Au B2u (2) + 8 71 -0.3061475754 -8.3306990517 u B1u (5) + 9 45 -0.3061475754 -8.3306990517 u B3u (3) + 10 4 -0.1986417699 -5.4053173604 g Ag (1) + 11 96 -0.1986417699 -5.4053173604 g B2g (7) + 12 86 -0.1963664703 -5.3434033109 g B3g (6) + 13 60 -0.1963664703 -5.3434033109 g B1g (4) + 14 5 -0.1954778130 -5.3192217146 Ag Ag (1) + 15 30 -0.0552704768 -1.5039861340 Au B2u (2) + 16 72 -0.0369294856 -1.0049023920 u B1u (5) + 17 46 -0.0369294856 -1.0049023920 u B3u (3) + 18 6 -0.0021364531 -0.0581358439 Ag Ag (1) + 19 7 0.3294556899 8.9649450917 Ag Ag (1) + 20 61 0.3314680632 9.0197045522 g B1g (4) + 21 87 0.3314680632 9.0197045522 g B3g (6) + 22 97 0.3384111181 9.2086346828 g B2g (7) + 23 8 0.3384111181 9.2086346828 g Ag (1) + 24 73 0.3459280136 9.4131798077 u B1u (5) + 25 47 0.3459280136 9.4131798077 u B3u (3) + 26 106 0.3530599454 9.6072495371 u Au (8) + 27 31 0.3530599454 9.6072495371 u B2u (2) + 28 74 0.3574226414 9.7259645305 u B1u (5) + 29 48 0.3574226414 9.7259645305 u B3u (3) + 30 32 0.3588859111 9.7657821241 Au B2u (2) + 31 33 1.1617172601 31.6119337658 Au B2u (2) + 32 75 1.2052713562 32.7971009738 u B1u (5) + 33 49 1.2052713562 32.7971009738 u B3u (3) + 34 9 1.7707974825 48.1858492207 Ag Ag (1) + 35 10 1.9719623239 53.6598228460 g Ag (1) + 36 98 1.9719623239 53.6598228460 g B2g (7) + 37 88 1.9840062734 53.9875553728 g B3g (6) + 38 62 1.9840062734 53.9875553728 g B1g (4) + 39 11 1.9926319875 54.2222729868 g Ag (1) + 40 99 1.9926319875 54.2222729868 g B2g (7) + 41 63 1.9978006665 54.3629198939 g B1g (4) + 42 89 1.9978006665 54.3629198939 g B3g (6) + 43 12 1.9995205295 54.4097197456 Ag Ag (1) + 44 13 2.1411908591 58.2647654009 Ag Ag (1) + 45 64 2.1452766957 58.3759466668 g B1g (4) + 46 90 2.1452766957 58.3759466668 g B3g (6) + 47 14 2.1594525742 58.7616919298 g Ag (1) + 48 100 2.1594525742 58.7616919298 g B2g (7) + 49 76 2.1686136828 59.0109783680 u B1u (5) + 50 50 2.1686136828 59.0109783680 u B3u (3) + 51 34 2.1823031968 59.3834889841 u B2u (2) + 52 107 2.1823031968 59.3834889841 u Au (8) + 53 77 2.1906374364 59.6102751724 u B1u (5) + 54 51 2.1906374364 59.6102751724 u B3u (3) + 55 35 2.1934275698 59.6861985621 Au B2u (2) + 56 36 6.0765590886 165.3515791124 Au B2u (2) + 57 78 6.0843679685 165.5640695381 u B1u (5) + 58 52 6.0843679685 165.5640695382 u B3u (3) + 59 15 7.0295152911 191.2828357036 g Ag (1) + 60 101 7.0295152911 191.2828357036 g B2g (7) + 61 91 7.0535483013 191.9368071563 g B3g (6) + 62 65 7.0535483013 191.9368071563 g B1g (4) + 63 102 7.0707645118 192.4052840620 g B2g (7) + 64 16 7.0707645118 192.4052840620 g Ag (1) + 65 92 7.0811117837 192.6868476451 g B3g (6) + 66 66 7.0811117837 192.6868476451 g B1g (4) + 67 17 7.0845635678 192.7807754642 Ag Ag (1) + 68 79 7.8420023135 213.3917315750 u B1u (5) + 69 53 7.8420023135 213.3917315750 u B3u (3) + 70 37 7.8648558018 214.0136066078 u B2u (2) + 71 108 7.8648558018 214.0136066078 u Au (8) + 72 80 7.8786640351 214.3893477381 u B1u (5) + 73 54 7.8786640351 214.3893477381 u B3u (3) + 74 38 7.8832834940 214.5150496066 Au B2u (2) + 75 103 8.1950778206 222.9994045683 g B2g (7) + 76 18 8.1950778206 222.9994045684 g Ag (1) + 77 67 8.2034567236 223.2274061109 g B1g (4) + 78 93 8.2034567236 223.2274061109 g B3g (6) + 79 19 8.2063789516 223.3069239770 Ag Ag (1) + 80 20 11.0368017423 300.3266437185 Ag Ag (1) + 81 81 24.6797625408 671.5704807190 u B1u (5) + 82 55 24.6797625408 671.5704807191 u B3u (3) + 83 39 24.7098015964 672.3878849772 Au B2u (2) + 84 104 35.4501211305 964.6468376596 g B2g (7) + 85 21 35.4501211305 964.6468376596 g Ag (1) + 86 68 35.4769845769 965.3778291967 g B1g (4) + 87 94 35.4769845769 965.3778291967 g B3g (6) + 88 22 35.4859271662 965.6211694251 Ag Ag (1) + 89 23 46.5541956585 1266.8040669432 Ag Ag (1) + 90 82 90.1011077045 2451.7757865119 u B1u (5) + 91 56 90.1011077045 2451.7757865120 u B3u (3) + 92 40 90.1324554002 2452.6288006771 Au B2u (2) + 93 57 110.6331034330 3010.4797942480 u B3u (3) + 94 83 110.6331034330 3010.4797942480 u B1u (5) + 95 41 110.6540575422 3011.0499845460 u B2u (2) + 96 109 110.6540575422 3011.0499845460 u Au (8) + 97 84 110.6666339337 3011.3922055568 u B1u (5) + 98 58 110.6666339337 3011.3922055568 u B3u (3) + 99 42 110.6708267209 3011.5062970964 Au B2u (2) + 100 105 155.3549744262 4227.4237722079 g B2g (7) + 101 24 155.3549744262 4227.4237722080 g Ag (1) + 102 69 155.3742144420 4227.9473196562 g B1g (4) + 103 95 155.3742144420 4227.9473196562 g B3g (6) + 104 25 155.3806010875 4228.1211091148 Ag Ag (1) + 105 26 163.4099215290 4446.6100260908 Ag Ag (1) + 106 85 307.7937263703 8375.4930963775 u B1u (5) + 107 59 307.7937263703 8375.4930963775 u B3u (3) + 108 43 307.8110049297 8375.9632698801 Au B2u (2) + 109 27 684.5351481846 18627.1483680267 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0960187840 -465.2063217453 Ag Ag (1) + 2 2 -1.9912966510 -54.1859366347 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 44 -0.9972543921 -27.1366716119 u B3u (3) + 4 70 -0.9972543921 -27.1366716119 u B1u (5) + 5 28 -0.9153685415 -24.9084443357 Au B2u (2) + 6 3 -0.3916864554 -10.6583303104 Ag Ag (1) + 7 45 -0.3034345030 -8.2568725989 u B3u (3) + 8 71 -0.3034345030 -8.2568725989 u B1u (5) + 9 29 -0.2921174316 -7.9489194297 Au B2u (2) + 10 96 -0.1974973270 -5.3741754861 g B2g (7) + 11 4 -0.1974973270 -5.3741754861 g Ag (1) + 12 60 -0.1880275148 -5.1164887939 g B1g (4) + 13 86 -0.1880275148 -5.1164887939 g B3g (6) + 14 5 -0.1849318129 -5.0322504634 Ag Ag (1) + 15 72 -0.0319541718 -0.8695172190 u B1u (5) + 16 46 -0.0319541718 -0.8695172190 u B3u (3) + 17 30 -0.0118857584 -0.3234279296 Au B2u (2) + 18 6 0.0098983409 0.2693475497 Ag Ag (1) + 19 97 0.3437541751 9.3540266528 g B2g (7) + 20 7 0.3437541751 9.3540266528 g Ag (1) + 21 73 0.3464968282 9.4286580390 u B1u (5) + 22 47 0.3464968282 9.4286580390 u B3u (3) + 23 31 0.3559846832 9.6868356995 u B2u (2) + 24 106 0.3559846832 9.6868356995 u Au (8) + 25 74 0.3617785021 9.8444935255 u B1u (5) + 26 48 0.3617785021 9.8444935255 u B3u (3) + 27 32 0.3637310180 9.8976241857 Au B2u (2) + 28 61 0.3698101263 10.0630451322 g B1g (4) + 29 87 0.3698101263 10.0630451322 g B3g (6) + 30 8 0.3783449198 10.2952886702 Ag Ag (1) + 31 75 1.2202275405 33.2040794404 u B1u (5) + 32 49 1.2202275405 33.2040794404 u B3u (3) + 33 33 1.2779925308 34.7759447375 Au B2u (2) + 34 9 1.8077557837 49.1915357245 Ag Ag (1) + 35 10 1.9730055248 53.6882097853 g Ag (1) + 36 98 1.9730055248 53.6882097853 g B2g (7) + 37 88 1.9885748054 54.1118714495 g B3g (6) + 38 62 1.9885748054 54.1118714495 g B1g (4) + 39 11 1.9997992881 54.4173051527 g Ag (1) + 40 99 1.9997992881 54.4173051527 g B2g (7) + 41 63 2.0065778921 54.6017603426 g B1g (4) + 42 89 2.0065778921 54.6017603426 g B3g (6) + 43 12 2.0088451153 54.6634546228 Ag Ag (1) + 44 13 2.1719109169 59.1007006707 g Ag (1) + 45 100 2.1719109169 59.1007006707 g B2g (7) + 46 50 2.1727962362 59.1247914328 u B3u (3) + 47 76 2.1727962362 59.1247914328 u B1u (5) + 48 34 2.2033178131 59.9553257648 u B2u (2) + 49 107 2.2033178131 59.9553257648 u Au (8) + 50 77 2.2220307407 60.4645304123 u B1u (5) + 51 51 2.2220307407 60.4645304123 u B3u (3) + 52 90 2.2261308724 60.5761006661 g B3g (6) + 53 64 2.2261308724 60.5761006661 g B1g (4) + 54 35 2.2283510259 60.6365141165 Au B2u (2) + 55 14 2.2444843727 61.0755247998 Ag Ag (1) + 56 78 6.1024575990 166.0563134100 u B1u (5) + 57 52 6.1024575991 166.0563134100 u B3u (3) + 58 36 6.1866990800 168.3486406455 Au B2u (2) + 59 101 7.0336479911 191.3952921861 g B2g (7) + 60 15 7.0336479911 191.3952921861 g Ag (1) + 61 91 7.0715738657 192.4273077010 g B3g (6) + 62 65 7.0715738657 192.4273077010 g B1g (4) + 63 16 7.0989051710 193.1710303284 g Ag (1) + 64 102 7.0989051710 193.1710303284 g B2g (7) + 65 66 7.1154049004 193.6200107898 g B1g (4) + 66 92 7.1154049004 193.6200107898 g B3g (6) + 67 17 7.1209220699 193.7701406057 Ag Ag (1) + 68 79 7.8505416507 213.6240987547 u B1u (5) + 69 53 7.8505416507 213.6240987547 u B3u (3) + 70 37 7.9066076910 215.1497332728 u B2u (2) + 71 108 7.9066076910 215.1497332728 u Au (8) + 72 80 7.9407584117 216.0790216288 u B1u (5) + 73 54 7.9407584117 216.0790216288 u B3u (3) + 74 38 7.9522440066 216.3915605527 Au B2u (2) + 75 103 8.2085605114 223.3662872367 g B2g (7) + 76 18 8.2085605114 223.3662872367 g Ag (1) + 77 67 8.2804339076 225.3220617789 g B1g (4) + 78 93 8.2804339076 225.3220617789 g B3g (6) + 79 19 8.3045761068 225.9790044169 Ag Ag (1) + 80 20 11.0740905430 301.3413235731 Ag Ag (1) + 81 81 24.6910812739 671.8784791045 u B1u (5) + 82 55 24.6910812739 671.8784791045 u B3u (3) + 83 39 24.7657234601 673.9095962506 Au B2u (2) + 84 104 35.4571184195 964.8372435718 g B2g (7) + 85 21 35.4571184195 964.8372435718 g Ag (1) + 86 68 35.5131500194 966.3619409209 g B1g (4) + 87 94 35.5131500194 966.3619409209 g B3g (6) + 88 22 35.5317958024 966.8693184706 Ag Ag (1) + 89 23 46.5698703963 1267.2305982414 Ag Ag (1) + 90 82 90.1055092561 2451.8955588203 u B1u (5) + 91 56 90.1055092561 2451.8955588203 u B3u (3) + 92 40 90.1511614525 2453.1378182388 Au B2u (2) + 93 57 110.6354279021 3010.5430462681 u B3u (3) + 94 83 110.6354279021 3010.5430462681 u B1u (5) + 95 41 110.6656956925 3011.3666747156 u B2u (2) + 96 109 110.6656956925 3011.3666747156 u Au (8) + 97 58 110.6838666602 3011.8611318860 u B3u (3) + 98 84 110.6838666602 3011.8611318860 u B1u (5) + 99 42 110.6899253826 3012.0259981042 Au B2u (2) + 100 105 155.3567980311 4227.4733950205 g B2g (7) + 101 24 155.3567980311 4227.4733950205 g Ag (1) + 102 69 155.3825767769 4228.1748703559 g B1g (4) + 103 95 155.3825767769 4228.1748703559 g B3g (6) + 104 25 155.3911260118 4228.4075068660 Ag Ag (1) + 105 26 163.4147060935 4446.7402207078 Ag Ag (1) + 106 85 307.7949580776 8375.5266128358 u B1u (5) + 107 59 307.7949580776 8375.5266128358 u B3u (3) + 108 43 307.8157950782 8376.0936164486 Au B2u (2) + 109 27 684.5363558370 18627.1812299186 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.15/ 1.69 seconds. +--executable xvscf finished with status 0 in 1.72 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58469 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 268592 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458386 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971265 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391503 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1402897 1 56 90.1011077 3 + 2 -2.1531156 1 57 110.6331034 3 + 3 -1.7554835 2 58 110.6666339 3 + 4 -0.3984792 1 59 307.7937264 3 + 5 -0.1986418 1 60 -0.1963665 4 + 6 -0.1954778 1 61 0.3314681 4 + 7 -0.0021365 1 62 1.9840063 4 + 8 0.3294557 1 63 1.9978007 4 + 9 0.3384111 1 64 2.1452767 4 + 10 1.7707975 1 65 7.0535483 4 + 11 1.9719623 1 66 7.0811118 4 + 12 1.9926320 1 67 8.2034567 4 + 13 1.9995205 1 68 35.4769846 4 + 14 2.1411909 1 69 155.3742144 4 + 15 2.1594526 1 70 -1.0385275 5 + 16 7.0295153 1 71 -0.3061476 5 + 17 7.0707645 1 72 -0.0369295 5 + 18 7.0845636 1 73 0.3459280 5 + 19 8.1950778 1 74 0.3574226 5 + 20 8.2063790 1 75 1.2052714 5 + 21 11.0368017 1 76 2.1686137 5 + 22 35.4501211 1 77 2.1906374 5 + 23 35.4859272 1 78 6.0843680 5 + 24 46.5541957 1 79 7.8420023 5 + 25 155.3549744 1 80 7.8786640 5 + 26 155.3806011 1 81 24.6797625 5 + 27 163.4099215 1 82 90.1011077 5 + 28 684.5351482 1 83 110.6331034 5 + 29 -0.3161882 2 84 110.6666339 5 + 30 -0.0552705 2 85 307.7937264 5 + 31 0.3530599 2 86 -0.1963665 6 + 32 0.3588859 2 87 0.3314681 6 + 33 1.1617173 2 88 1.9840063 6 + 34 2.1823032 2 89 1.9978007 6 + 35 2.1934276 2 90 2.1452767 6 + 36 6.0765591 2 91 7.0535483 6 + 37 7.8648558 2 92 7.0811118 6 + 38 7.8832835 2 93 8.2034567 6 + 39 24.7098016 2 94 35.4769846 6 + 40 90.1324554 2 95 155.3742144 6 + 41 110.6540575 2 96 -0.1986418 7 + 42 110.6708267 2 97 0.3384111 7 + 43 307.8110049 2 98 1.9719623 7 + 44 -1.0385275 3 99 1.9926320 7 + 45 -0.3061476 3 100 2.1594526 7 + 46 -0.0369295 3 101 7.0295153 7 + 47 0.3459280 3 102 7.0707645 7 + 48 0.3574226 3 103 8.1950778 7 + 49 1.2052714 3 104 35.4501211 7 + 50 2.1686137 3 105 155.3549744 7 + 51 2.1906374 3 106 0.3530599 8 + 52 6.0843680 3 107 2.1823032 8 + 53 7.8420023 3 108 7.8648558 8 + 54 7.8786640 3 109 110.6540575 8 + 55 24.6797625 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.0960188 1 56 90.1055093 3 + 2 -1.9912967 1 57 110.6354279 3 + 3 -0.3916865 1 58 110.6838667 3 + 4 -0.1974973 1 59 307.7949581 3 + 5 -0.1849318 1 60 -0.1880275 4 + 6 0.0098983 1 61 0.3698101 4 + 7 0.3437542 1 62 1.9885748 4 + 8 0.3783449 1 63 2.0065779 4 + 9 1.8077558 1 64 2.2261309 4 + 10 1.9730055 1 65 7.0715739 4 + 11 1.9997993 1 66 7.1154049 4 + 12 2.0088451 1 67 8.2804339 4 + 13 2.1719109 1 68 35.5131500 4 + 14 2.2444844 1 69 155.3825768 4 + 15 7.0336480 1 70 -0.9972544 5 + 16 7.0989052 1 71 -0.3034345 5 + 17 7.1209221 1 72 -0.0319542 5 + 18 8.2085605 1 73 0.3464968 5 + 19 8.3045761 1 74 0.3617785 5 + 20 11.0740905 1 75 1.2202275 5 + 21 35.4571184 1 76 2.1727962 5 + 22 35.5317958 1 77 2.2220307 5 + 23 46.5698704 1 78 6.1024576 5 + 24 155.3567980 1 79 7.8505417 5 + 25 155.3911260 1 80 7.9407584 5 + 26 163.4147061 1 81 24.6910813 5 + 27 684.5363558 1 82 90.1055093 5 + 28 -0.9153685 2 83 110.6354279 5 + 29 -0.2921174 2 84 110.6838667 5 + 30 -0.0118858 2 85 307.7949581 5 + 31 0.3559847 2 86 -0.1880275 6 + 32 0.3637310 2 87 0.3698101 6 + 33 1.2779925 2 88 1.9885748 6 + 34 2.2033178 2 89 2.0065779 6 + 35 2.2283510 2 90 2.2261309 6 + 36 6.1866991 2 91 7.0715739 6 + 37 7.9066077 2 92 7.1154049 6 + 38 7.9522440 2 93 8.2804339 6 + 39 24.7657235 2 94 35.5131500 6 + 40 90.1511615 2 95 155.3825768 6 + 41 110.6656957 2 96 -0.1974973 7 + 42 110.6899254 2 97 0.3437542 7 + 43 307.8157951 2 98 1.9730055 7 + 44 -0.9972544 3 99 1.9997993 7 + 45 -0.3034345 3 100 2.1719109 7 + 46 -0.0319542 3 101 7.0336480 7 + 47 0.3464968 3 102 7.0989052 7 + 48 0.3617785 3 103 8.2085605 7 + 49 1.2202275 3 104 35.4571184 7 + 50 2.1727962 3 105 155.3567980 7 + 51 2.2220307 3 106 0.3559847 8 + 52 6.1024576 3 107 2.2033178 8 + 53 7.8505417 3 108 7.9066077 8 + 54 7.9407584 3 109 110.6656957 8 + 55 24.6910813 3 +------------------------------------------------------------------------ + -17.1402896665023 -2.15311561994403 -1.75548354470617 + -0.398479172118986 -0.198641769915280 -0.195477812957119 + -2.136453082686340E-003 0.329455689918775 0.338411118148678 + 1.77079748252318 1.97196232389874 1.99263198749490 + 1.99952052954435 2.14119085914878 2.15945257416742 + 7.02951529114701 7.07076451181146 7.08456356776860 + 8.19507782056942 8.20637895157683 11.0368017422632 + 35.4501211305424 35.4859271662427 46.5541956585410 + 155.354974426180 155.380601087515 163.409921529045 + 684.535148184590 -0.316188215340156 -5.527047676787061E-002 + 0.353059945386207 0.358885911110390 1.16171726005764 + 2.18230319683569 2.19342756980604 6.07655908859161 + 7.86485580177573 7.88328349401764 24.7098015963878 + 90.1324554001564 110.654057542184 110.670826720864 + 307.811004929656 -1.03852754082145 -0.306147575418698 + -3.692948561954475E-002 0.345928013630746 0.357422641381362 + 1.20527135617160 2.16861368275692 2.19063743640301 + 6.08436796852471 7.84200231345187 7.87866403507157 + 24.6797625408166 90.1011077045040 110.633103433028 + 110.666633933678 307.793726370322 -0.196366470324718 + 0.331468063185186 1.98400627337568 1.99780066653510 + 2.14527669573672 7.05354830127199 7.08111178372263 + 8.20345672358913 35.4769845768558 155.374214442040 + -1.03852754082146 -0.306147575418717 -3.692948561958374E-002 + 0.345928013630741 0.357422641381344 1.20527135617152 + 2.16861368275692 2.19063743640301 6.08436796852154 + 7.84200231345182 7.87866403507147 24.6797625408134 + 90.1011077045031 110.633103433028 110.666633933678 + 307.793726370322 -0.196366470324722 0.331468063185196 + 1.98400627337568 1.99780066653510 2.14527669573675 + 7.05354830127196 7.08111178372262 8.20345672358917 + 35.4769845768558 155.374214442040 -0.198641769915275 + 0.338411118148670 1.97196232389875 1.99263198749490 + 2.15945257416742 7.02951529114703 7.07076451181138 + 8.19507782056934 35.4501211305421 155.354974426179 + 0.353059945386207 2.18230319683569 7.86485580177577 + 110.654057542184 + -17.0960187840098 -1.99129665104436 -0.391686455398311 + -0.197497327024331 -0.184931812891124 9.898340915093637E-003 + 0.343754175055580 0.378344919801827 1.80775578372443 + 1.97300552478840 1.99979928814337 2.00884511526781 + 2.17191091691124 2.24448437266150 7.03364799108844 + 7.09890517100373 7.12092206990529 8.20856051135836 + 8.30457610680938 11.0740905430436 35.4571184194857 + 35.5317958024372 46.5698703962759 155.356798031097 + 155.391126011846 163.414706093474 684.536355836969 + -0.915368541524466 -0.292117431620773 -1.188575842772343E-002 + 0.355984683216774 0.363731018017320 1.27799253078418 + 2.20331781311965 2.22835102593468 6.18669907997111 + 7.90660769098425 7.95224400655486 24.7657234600780 + 90.1511614524816 110.665695692472 110.689925382633 + 307.815795078196 -0.997254392143397 -0.303434503034719 + -3.195417176093861E-002 0.346496828198127 0.361778502063294 + 1.22022754052184 2.17279623618131 2.22203074071908 + 6.10245759905135 7.85054165069489 7.94075841174482 + 24.6910812738961 90.1055092561134 110.635427902138 + 110.683866660230 307.794958077574 -0.188027514761075 + 0.369810126307409 1.98857480540725 2.00657789205081 + 2.22613087235013 7.07157386570081 7.11540490035438 + 8.28043390763256 35.5131500194481 155.382576776889 + -0.997254392143387 -0.303434503034709 -3.195417176095521E-002 + 0.346496828198115 0.361778502063294 1.22022754052176 + 2.17279623618131 2.22203074071906 6.10245759904860 + 7.85054165069482 7.94075841174472 24.6910812738933 + 90.1055092561125 110.635427902138 110.683866660230 + 307.794958077573 -0.188027514761073 0.369810126307418 + 1.98857480540724 2.00657789205081 2.22613087235012 + 7.07157386570079 7.11540490035438 8.28043390763256 + 35.5131500194481 155.382576776889 -0.197497327024333 + 0.343754175055574 1.97300552478841 1.99979928814338 + 2.17191091691125 7.03364799108843 7.09890517100377 + 8.20856051135826 35.4571184194853 155.356798031095 + 0.355984683216775 2.20331781311965 7.90660769098426 + 110.665695692472 + @CHECKOUT-I, Total execution time (CPU/WALL): 19.12/ 252.28 seconds. +--executable xvtran finished with status 0 in 252.31 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2045224 + PPPH 234737 + PPHH 7294 + PHPH 5038 + PHHH 370 + HHHH 13 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2123071 + PPPH 163200 + PPHH 3525 + PHPH 2724 + PHHH 150 + HHHH 6 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4161715 + PPPH1H 239420 + PPPH2H 160160 + PPHH 9762 + PHPH1P 2676 + PHPH2P 5152 + PHHH1P 195 + PHHH2P 264 + HHHH 12 + + TOTAL 4579356 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815268223855 a.u. + E2(AA) = -0.007104705913 a.u. + E2(BB) = -0.001166379017 a.u. + E2(AB) = -0.106782295283 a.u. + E2(SINGLE) = -0.003553572136 a.u. + E2(TOT) = -0.115053380214 a.u. + Total MP2 energy = -52.933875176205 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 87 70]-0.01105 [ 3 2 61 44]-0.01105 [ 3 2 64 44] 0.00966 +[ 3 2 90 70] 0.00966 [ 3 2 33 10]-0.00671 [ 3 2 86 70]-0.00617 +[ 3 2 60 44]-0.00617 [ 3 2 33 7] 0.00553 [ 3 2 33 4]-0.00469 +[ 3 2 30 10]-0.00430 [ 3 2 30 7] 0.00419 [ 3 2 36 10]-0.00382 +[ 3 2 30 4]-0.00371 [ 3 2 29 7] 0.00348 [ 3 2 29 10]-0.00340 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2256 symmetry allowed elements): 0.0300737474. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 52 44] 0.00214 [ 2 1 78 70] 0.00214 [ 2 1 36 28] 0.00209 +[ 2 1 81 70]-0.00128 [ 2 1 55 44]-0.00128 [ 2 1 39 28]-0.00125 +[ 2 1 75 70] 0.00109 [ 2 1 49 44] 0.00109 [ 2 1 33 28] 0.00107 +[ 2 1 36 33] 0.00096 [ 2 1 52 49] 0.00094 [ 2 1 78 75] 0.00094 +[ 2 1 39 33]-0.00090 [ 2 1 81 75]-0.00089 [ 2 1 55 49]-0.00089 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0059801063. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 44 44]-0.07168 [ 2 2 70 70]-0.07168 [ 3 2 8 28]-0.02296 +[ 3 2 14 28] 0.02083 [ 3 2 61 44]-0.02067 [ 3 2 87 70]-0.02067 +[ 3 2 64 44] 0.01875 [ 3 2 90 70] 0.01875 [ 3 2 6 28] 0.01251 +[ 3 2 33 9]-0.01147 [ 3 2 86 70]-0.01121 [ 3 2 60 44]-0.01121 +[ 2 2 44 46]-0.01067 [ 2 2 70 72]-0.01067 [ 2 2 70 71]-0.01027 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9762 symmetry allowed elements): 0.1347286481. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.78/ 62.34 seconds. +--executable xintprc finished with status 0 in 62.40 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.118648912339 a.u. + The total correlation energy is -0.133876030165 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.29824306E-01. + Largest element of DIIS residual : -0.29824306E-01. + The total correlation energy is -0.139402266870 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15289748E-01. + Largest element of DIIS residual : -0.27016217E-02. + The total correlation energy is -0.144023103904 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.14553303E-02. + Largest element of DIIS residual : 0.25024495E-03. + The total correlation energy is -0.144338716856 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17180949E-03. + Largest element of DIIS residual : 0.65566268E-04. + The total correlation energy is -0.144376607973 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.28688802E-04. + Largest element of DIIS residual : 0.16174591E-04. + The total correlation energy is -0.144367964682 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.68465024E-05. + Largest element of DIIS residual : 0.30783672E-05. + The total correlation energy is -0.144369066288 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14787790E-05. + Largest element of DIIS residual : 0.68921632E-06. + The total correlation energy is -0.144368959381 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.33034728E-06. + Largest element of DIIS residual : -0.96173701E-07. + The total correlation energy is -0.144368928944 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.42875690E-07. + Largest element of DIIS residual : 0.20191498E-07. + The total correlation energy is -0.144368924424 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.79803615E-08. + Largest element of DIIS residual : 0.47379670E-08. + The total correlation energy is -0.144368924406 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.21127667E-08. + Largest element of DIIS residual : 0.12089929E-08. + The total correlation energy is -0.144368924521 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.50181902E-09. + Largest element of DIIS residual : 0.20264978E-09. + The total correlation energy is -0.144368924579 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.78924346E-10. + Largest element of DIIS residual : -0.62273661E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.144368924584 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 4 ] 0.01181 [ 2 7 ]-0.01154 [ 2 8 ] 0.01087 +[ 2 14 ]-0.00980 [ 2 10 ] 0.00761 [ 2 6 ]-0.00592 +[ 2 20 ] 0.00247 [ 3 30 ] 0.00194 [ 3 33 ] 0.00191 +[ 3 29 ] 0.00168 [ 1 20 ] 0.00090 [ 1 10 ] 0.00089 +[ 1 14 ]-0.00077 [ 1 21 ]-0.00055 [ 1 7 ]-0.00050 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 65 symmetry allowed elements): 0.0244872448. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 61 44]-0.01077 [ 3 2 87 70]-0.01077 [ 3 2 64 44] 0.00866 +[ 3 2 90 70] 0.00866 [ 3 2 33 10]-0.00799 [ 3 2 33 7] 0.00664 +[ 3 2 86 70]-0.00625 [ 3 2 60 44]-0.00625 [ 3 2 33 4]-0.00560 +[ 3 2 30 10]-0.00528 [ 3 2 30 7] 0.00511 [ 3 2 30 4]-0.00448 +[ 3 2 36 10]-0.00425 [ 3 2 29 7] 0.00424 [ 3 2 29 10]-0.00420 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2256 symmetry allowed elements): 0.0307221349. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.02208 [ 2 14 ] 0.01831 [ 2 5 ] 0.01202 +[ 2 19 ]-0.00430 [ 2 3 ]-0.00102 [ 1 19 ]-0.00091 +[ 1 14 ] 0.00087 [ 2 9 ] 0.00070 [ 2 6 ] 0.00048 +[ 1 8 ]-0.00046 [ 2 20 ]-0.00038 [ 1 9 ]-0.00032 +[ 1 22 ] 0.00029 [ 1 20 ] 0.00027 [ 2 17 ] 0.00026 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 50 symmetry allowed elements): 0.0314640768. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 36 28] 0.00207 [ 2 1 52 44] 0.00190 [ 2 1 78 70] 0.00190 +[ 2 1 39 28]-0.00124 [ 2 1 81 70]-0.00122 [ 2 1 55 44]-0.00122 +[ 2 1 33 28] 0.00105 [ 2 1 36 33] 0.00096 [ 2 1 52 49] 0.00096 +[ 2 1 78 75] 0.00096 [ 2 1 81 75]-0.00092 [ 2 1 55 49]-0.00092 +[ 2 1 39 33]-0.00091 [ 2 1 81 78]-0.00087 [ 2 1 55 52]-0.00087 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0056991399. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 44 44]-0.13330 [ 2 2 70 70]-0.13330 [ 3 2 8 28]-0.03175 +[ 3 2 61 44]-0.02795 [ 3 2 87 70]-0.02795 [ 3 2 14 28] 0.02597 +[ 3 2 64 44] 0.02303 [ 3 2 90 70] 0.02303 [ 2 2 44 46]-0.01850 +[ 2 2 70 72]-0.01850 [ 3 2 6 28] 0.01829 [ 2 2 70 71]-0.01788 +[ 2 2 44 45]-0.01788 [ 2 2 46 44]-0.01750 [ 2 2 72 70]-0.01750 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9762 symmetry allowed elements): 0.2206100652. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.118648912339 -52.933917136194 DIIS + 1 -0.133876030165 -52.949144254020 DIIS + 2 -0.139402266870 -52.954670490725 DIIS + 3 -0.144023103904 -52.959291327759 DIIS + 4 -0.144338716856 -52.959606940711 DIIS + 5 -0.144376607973 -52.959644831828 DIIS + 6 -0.144367964682 -52.959636188537 DIIS + 7 -0.144369066288 -52.959637290144 DIIS + 8 -0.144368959381 -52.959637183237 DIIS + 9 -0.144368928944 -52.959637152799 DIIS + 10 -0.144368924424 -52.959637148279 DIIS + 11 -0.144368924406 -52.959637148261 DIIS + 12 -0.144368924521 -52.959637148376 DIIS + 13 -0.144368924584 -52.959637148439 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028426860365 + @TRPS2-I, E4ST B 0.000003262478219 + E(CCSD) = -52.959637148439 + E(CCSD(T)) = -52.961402043243 + @CHECKOUT-I, Total execution time (CPU/WALL): 4.08/ 1.04 seconds. +--executable xvcc finished with status 0 in 1.07 seconds (walltime). + The final electronic energy is -52.961402043243467 a.u. + This computation required 322.66 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..8dd6443 --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1151 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra290 + Tue 19 Mar 2024 12:17:21 AM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 8.41 seconds. +--executable xjoda finished with status 0 in 8.46 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 4 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 11420.0000000000 5.230000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1712.00000000000 4.045000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 389.300000000000 2.077500000000000E-002 -4.624000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 110.000000000000 8.072699999999999E-002 -1.852800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 35.5700000000000 0.233074000000000 -5.733900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.5400000000000 0.433501000000000 -0.132076000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.64400000000000 0.347472000000000 -0.172510000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.29300000000000 4.126200000000000E-002 0.151814000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.511800000000000 -8.508000000000000E-003 0.599944000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.178700000000000 2.384000000000000E-003 0.387462000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.95200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.2010000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.760000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 26.6300000000000 1.467000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.94800000000000 9.176400000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.74200000000000 0.298683000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.555000000000000 0.498487000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.172500000000000 0.337023000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.8710000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 44.8490000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.910000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 1.65400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.469000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 14.2000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.09300000000000 1.00000000000000 0.000000000000000E+000 + 0.364000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 7250 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48316 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30269 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166827. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.20/ 0.20 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 0.82 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.85 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.103940507731949 0.5978506365D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.776743540999625 0.4684512623D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.812468978187923 0.4015537935D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.813155478686731 0.7806815289D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.813177573736347 0.1576527712D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.813178188337439 0.1179431682D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.813178193762013 0.1463106325D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.813178193786435 0.1067859240D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.813178193786683 0.4369671276D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.813178193786491 0.5446074547D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.813178193786541 0.2359824114D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.813178193786577 0.6764566685D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1401503674 -466.4072031811 Ag Ag (1) + 2 2 -2.1532031979 -58.5916377564 Ag Ag (1) + 3 16 -1.7543916946 -47.7394250353 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 40 -1.0380495006 -28.2467629497 u B1u (5) + 5 26 -1.0380495006 -28.2467629497 u B3u (3) + 6 3 -0.3981793937 -10.8350121435 Ag Ag (1) + 7 17 -0.3156816351 -8.5901340059 Au B2u (2) + 8 41 -0.3056597186 -8.3174237925 u B1u (5) + 9 27 -0.3056597186 -8.3174237925 u B3u (3) + 10 4 -0.1598101673 -4.3486557347 g Ag (1) + 11 54 -0.1598101673 -4.3486557347 g B2g (7) + 12 36 -0.1579021743 -4.2967366034 g B1g (4) + 13 50 -0.1579021743 -4.2967366034 g B3g (6) + 14 5 -0.1571866677 -4.2772666811 Ag Ag (1) + 15 18 0.0121052788 0.3294013833 Au B2u (2) + 16 42 0.0386591206 1.0519681514 u B1u (5) + 17 28 0.0386591206 1.0519681514 u B3u (3) + 18 6 0.0865764547 2.3558651026 Ag Ag (1) + 19 7 0.6227117070 16.9448470077 Ag Ag (1) + 20 37 0.6266938146 17.0532056626 g B1g (4) + 21 51 0.6266938146 17.0532056626 g B3g (6) + 22 8 0.6393738796 17.3982477731 g Ag (1) + 23 55 0.6393738796 17.3982477731 g B2g (7) + 24 29 0.6981479953 18.9975727687 u B3u (3) + 25 43 0.6981479953 18.9975727687 u B1u (5) + 26 58 0.7081498509 19.2697370962 u Au (8) + 27 19 0.7081498509 19.2697370962 u B2u (2) + 28 30 0.7142330887 19.4352704140 u B3u (3) + 29 44 0.7142330887 19.4352704140 u B1u (5) + 30 20 0.7162717842 19.4907461397 Au B2u (2) + 31 21 2.0224014691 55.0323417652 Au B2u (2) + 32 31 2.0770229341 56.5186673908 u B3u (3) + 33 45 2.0770229341 56.5186673909 u B1u (5) + 34 9 2.7277500329 74.2258519649 Ag Ag (1) + 35 46 3.7288580975 101.4673873358 u B1u (5) + 36 32 3.7288580975 101.4673873358 u B3u (3) + 37 59 3.7450435534 101.9078159816 u Au (8) + 38 22 3.7450435534 101.9078159816 u B2u (2) + 39 33 3.7548130899 102.1736585833 u B3u (3) + 40 47 3.7548130899 102.1736585833 u B1u (5) + 41 23 3.7580773162 102.2624826992 Au B2u (2) + 42 10 3.7953434125 103.2765447313 Ag Ag (1) + 43 52 3.7997756257 103.3971513856 g B3g (6) + 44 38 3.7997756257 103.3971513856 g B1g (4) + 45 56 3.8138536968 103.7802351764 g B2g (7) + 46 11 3.8138536968 103.7802351764 g Ag (1) + 47 34 19.1413770976 520.8633510081 u B3u (3) + 48 48 19.1413770976 520.8633510081 u B1u (5) + 49 24 19.1430674938 520.9093490261 Au B2u (2) + 50 12 20.0123165848 544.5628193110 Ag Ag (1) + 51 13 37.5993435124 1023.1301519051 g Ag (1) + 52 57 37.5993435124 1023.1301519051 g B2g (7) + 53 53 37.6144787577 1023.5420028660 g B3g (6) + 54 39 37.6144787577 1023.5420028660 g B1g (4) + 55 14 37.6195475211 1023.6799309315 Ag Ag (1) + 56 49 107.3218365244 2920.3756408564 u B1u (5) + 57 35 107.3218365244 2920.3756408564 u B3u (3) + 58 25 107.3419532381 2920.9230444681 Au B2u (2) + 59 15 113.1212170841 3078.1848087507 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0958163243 -465.2008125369 Ag Ag (1) + 2 2 -1.9915828639 -54.1937248814 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 26 -0.9967900758 -27.1240369213 u B3u (3) + 4 40 -0.9967900758 -27.1240369213 u B1u (5) + 5 16 -0.9149601501 -24.8973314388 Au B2u (2) + 6 3 -0.3913686394 -10.6496820969 Ag Ag (1) + 7 41 -0.3029360419 -8.2433087811 u B1u (5) + 8 27 -0.3029360419 -8.2433087811 u B3u (3) + 9 17 -0.2915456087 -7.9333593357 Au B2u (2) + 10 4 -0.1580763983 -4.3014774797 g Ag (1) + 11 54 -0.1580763983 -4.3014774797 g B2g (7) + 12 36 -0.1453029540 -3.9538943893 g B1g (4) + 13 50 -0.1453029540 -3.9538943893 g B3g (6) + 14 5 -0.1411930655 -3.8420586399 Ag Ag (1) + 15 28 0.0458824605 1.2485252230 u B3u (3) + 16 42 0.0458824605 1.2485252230 u B1u (5) + 17 18 0.0739382351 2.0119616635 Au B2u (2) + 18 6 0.1030410099 2.8038884272 Ag Ag (1) + 19 7 0.6476754809 17.6241458299 g Ag (1) + 20 55 0.6476754809 17.6241458299 g B2g (7) + 21 51 0.6840300803 18.6134047732 g B3g (6) + 22 37 0.6840300803 18.6134047732 g B1g (4) + 23 8 0.6959224922 18.9370137525 Ag Ag (1) + 24 29 0.6995864283 19.0367145223 u B3u (3) + 25 43 0.6995864283 19.0367145223 u B1u (5) + 26 58 0.7154727148 19.4690023560 u Au (8) + 27 19 0.7154727148 19.4690023560 u B2u (2) + 28 44 0.7251348672 19.7319228874 u B1u (5) + 29 30 0.7251348672 19.7319228874 u B3u (3) + 30 20 0.7283835630 19.8203243963 Au B2u (2) + 31 31 2.0964756187 57.0480018500 u B3u (3) + 32 45 2.0964756187 57.0480018500 u B1u (5) + 33 21 2.1692245393 59.0276006203 Au B2u (2) + 34 9 2.7705353885 75.3901006804 Ag Ag (1) + 35 46 3.7357713242 101.6555057983 u B1u (5) + 36 32 3.7357713242 101.6555057983 u B3u (3) + 37 59 3.7798346879 102.8545308820 u Au (8) + 38 22 3.7798346879 102.8545308820 u B2u (2) + 39 47 3.8067158535 103.5860045854 u B1u (5) + 40 33 3.8067158535 103.5860045854 u B3u (3) + 41 23 3.8157613339 103.8321446197 Au B2u (2) + 42 56 3.8293671397 104.2023774184 g B2g (7) + 43 10 3.8293671397 104.2023774184 g Ag (1) + 44 52 3.8972751922 106.0502494697 g B3g (6) + 45 38 3.8972751922 106.0502494697 g B1g (4) + 46 11 3.9209206163 106.6936741699 Ag Ag (1) + 47 34 19.1541486506 521.2108826314 u B3u (3) + 48 48 19.1541486506 521.2108826314 u B1u (5) + 49 24 19.2215685643 523.0454717531 Au B2u (2) + 50 12 20.0411460574 545.3473091434 Ag Ag (1) + 51 13 37.6062678583 1023.3185729347 g Ag (1) + 52 57 37.6062678583 1023.3185729347 g B2g (7) + 53 53 37.6562095753 1024.6775561438 g B3g (6) + 54 39 37.6562095753 1024.6775561438 g B1g (4) + 55 14 37.6729665187 1025.1335357555 Ag Ag (1) + 56 49 107.3254747292 2920.4746414433 u B1u (5) + 57 35 107.3254747292 2920.4746414433 u B3u (3) + 58 25 107.3586819688 2921.3782563709 Au B2u (2) + 59 15 113.1287991722 3078.3911278567 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.37/ 0.61 seconds. +--executable xvscf finished with status 0 in 0.64 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7250 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30269 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48316 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1401504 1 31 2.0770229 3 + 2 -2.1532032 1 32 3.7288581 3 + 3 -1.7543917 2 33 3.7548131 3 + 4 -0.3981794 1 34 19.1413771 3 + 5 -0.1598102 1 35 107.3218365 3 + 6 -0.1571867 1 36 -0.1579022 4 + 7 0.0865765 1 37 0.6266938 4 + 8 0.6227117 1 38 3.7997756 4 + 9 0.6393739 1 39 37.6144788 4 + 10 2.7277500 1 40 -1.0380495 5 + 11 3.7953434 1 41 -0.3056597 5 + 12 3.8138537 1 42 0.0386591 5 + 13 20.0123166 1 43 0.6981480 5 + 14 37.5993435 1 44 0.7142331 5 + 15 37.6195475 1 45 2.0770229 5 + 16 113.1212171 1 46 3.7288581 5 + 17 -0.3156816 2 47 3.7548131 5 + 18 0.0121053 2 48 19.1413771 5 + 19 0.7081499 2 49 107.3218365 5 + 20 0.7162718 2 50 -0.1579022 6 + 21 2.0224015 2 51 0.6266938 6 + 22 3.7450436 2 52 3.7997756 6 + 23 3.7580773 2 53 37.6144788 6 + 24 19.1430675 2 54 -0.1598102 7 + 25 107.3419532 2 55 0.6393739 7 + 26 -1.0380495 3 56 3.8138537 7 + 27 -0.3056597 3 57 37.5993435 7 + 28 0.0386591 3 58 0.7081499 8 + 29 0.6981480 3 59 3.7450436 8 + 30 0.7142331 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.0958163 1 31 2.0964756 3 + 2 -1.9915829 1 32 3.7357713 3 + 3 -0.3913686 1 33 3.8067159 3 + 4 -0.1580764 1 34 19.1541487 3 + 5 -0.1411931 1 35 107.3254747 3 + 6 0.1030410 1 36 -0.1453030 4 + 7 0.6476755 1 37 0.6840301 4 + 8 0.6959225 1 38 3.8972752 4 + 9 2.7705354 1 39 37.6562096 4 + 10 3.8293671 1 40 -0.9967901 5 + 11 3.9209206 1 41 -0.3029360 5 + 12 20.0411461 1 42 0.0458825 5 + 13 37.6062679 1 43 0.6995864 5 + 14 37.6729665 1 44 0.7251349 5 + 15 113.1287992 1 45 2.0964756 5 + 16 -0.9149602 2 46 3.7357713 5 + 17 -0.2915456 2 47 3.8067159 5 + 18 0.0739382 2 48 19.1541487 5 + 19 0.7154727 2 49 107.3254747 5 + 20 0.7283836 2 50 -0.1453030 6 + 21 2.1692245 2 51 0.6840301 6 + 22 3.7798347 2 52 3.8972752 6 + 23 3.8157613 2 53 37.6562096 6 + 24 19.2215686 2 54 -0.1580764 7 + 25 107.3586820 2 55 0.6476755 7 + 26 -0.9967901 3 56 3.8293671 7 + 27 -0.3029360 3 57 37.6062679 7 + 28 0.0458825 3 58 0.7154727 8 + 29 0.6995864 3 59 3.7798347 8 + 30 0.7251349 3 +------------------------------------------------------------------------ + -17.1401503674063 -2.15320319790864 -1.75439169459056 + -0.398179393683444 -0.159810167338308 -0.157186667735063 + 8.657645471270438E-002 0.622711707030664 0.639373879576415 + 2.72775003291086 3.79534341246770 3.81385369684840 + 20.0123165847926 37.5993435124309 37.6195475211104 + 113.121217084123 -0.315681635132179 1.210527882529747E-002 + 0.708149850850729 0.716271784247085 2.02240146912895 + 3.74504355341208 3.75807731624636 19.1430674938068 + 107.341953238146 -1.03804950062662 -0.305659718590298 + 3.865912055811982E-002 0.698147995250942 0.714233088713881 + 2.07702293411694 3.72885809752031 3.75481308985319 + 19.1413770976491 107.321836524357 -0.157902174257028 + 0.626693814566084 3.79977562572459 37.6144787576645 + -1.03804950062662 -0.305659718590300 3.865912055811918E-002 + 0.698147995250944 0.714233088713881 2.07702293411700 + 3.72885809752031 3.75481308985319 19.1413770976492 + 107.321836524357 -0.157902174257027 0.626693814566084 + 3.79977562572458 37.6144787576644 -0.159810167338305 + 0.639373879576418 3.81385369684839 37.5993435124310 + 0.708149850850727 3.74504355341207 + -17.0958163243127 -1.99158286386240 -0.391368639381358 + -0.158076398266958 -0.141193065542820 0.103041009931365 + 0.647675480914638 0.695922492220511 2.77053538852302 + 3.82936713972536 3.92092061625610 20.0411460574034 + 37.6062678582785 37.6729665186925 113.128799172213 + -0.914960150054293 -0.291545608656703 7.393823510873104E-002 + 0.715472714847718 0.728383563045821 2.16922453932664 + 3.77983468793391 3.81576133390242 19.2215685643191 + 107.358681968771 -0.996790075777781 -0.302936041872163 + 4.588246046151259E-002 0.699586428314593 0.725134867176188 + 2.09647561872941 3.73577132422761 3.80671585353558 + 19.1541486505750 107.325474729202 -0.145302953956282 + 0.684030080336891 3.89727519217934 37.6562095752841 + -0.996790075777777 -0.302936041872166 4.588246046151555E-002 + 0.699586428314595 0.725134867176186 2.09647561872953 + 3.73577132422761 3.80671585353558 19.1541486505751 + 107.325474729202 -0.145302953956282 0.684030080336889 + 3.89727519217934 37.6562095752841 -0.158076398266955 + 0.647675480914638 3.82936713972535 37.6062678582785 + 0.715472714847717 3.77983468793389 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.30/ 23.42 seconds. +--executable xvtran finished with status 0 in 23.45 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 165591 + PPPH 35796 + PPHH 2159 + PHPH 1526 + PHHH 202 + HHHH 13 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 177547 + PPPH 25690 + PPHH 1099 + PHPH 867 + PHHH 78 + HHHH 6 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 341253 + PPPH1H 37153 + PPPH2H 24818 + PPHH 2890 + PHPH1P 837 + PHPH2P 1592 + PHHH1P 105 + PHHH2P 144 + HHHH 12 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.813178193787 a.u. + E2(AA) = -0.006507891459 a.u. + E2(BB) = -0.001054833142 a.u. + E2(AB) = -0.099232545645 a.u. + E2(SINGLE) = -0.003495415192 a.u. + E2(TOT) = -0.106795270246 a.u. + Total MP2 energy = -52.923468879224 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 51 40]-0.01224 [ 3 2 37 26]-0.01224 [ 3 2 52 40]-0.00743 +[ 3 2 38 26]-0.00743 [ 3 2 50 40]-0.00743 [ 3 2 36 26]-0.00743 +[ 3 2 21 10] 0.00675 [ 3 2 21 7]-0.00616 [ 3 2 18 7]-0.00559 +[ 3 2 21 4]-0.00448 [ 3 2 18 10] 0.00447 [ 3 2 18 4]-0.00436 +[ 3 2 17 7]-0.00393 [ 3 2 17 4]-0.00312 [ 3 2 17 10] 0.00292 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 633 symmetry allowed elements): 0.0295757702. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 34 26]-0.00189 [ 2 1 48 40]-0.00189 [ 2 1 24 16]-0.00184 +[ 2 1 45 40] 0.00173 [ 2 1 31 26] 0.00173 [ 2 1 21 16] 0.00170 +[ 2 1 24 21]-0.00134 [ 2 1 48 45]-0.00133 [ 2 1 34 31]-0.00133 +[ 2 1 24 18]-0.00091 [ 2 1 34 28]-0.00087 [ 2 1 48 42]-0.00087 +[ 2 1 21 18] 0.00058 [ 2 1 24 17]-0.00055 [ 2 1 34 27]-0.00054 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0055938711. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 26 26]-0.07161 [ 2 2 40 40]-0.07161 [ 3 2 8 16] 0.02596 +[ 3 2 37 26]-0.02329 [ 3 2 51 40]-0.02329 [ 3 2 11 16] 0.01564 +[ 3 2 6 16]-0.01514 [ 3 2 38 26]-0.01397 [ 3 2 52 40]-0.01397 +[ 3 2 50 40]-0.01349 [ 3 2 36 26]-0.01349 [ 2 2 40 42]-0.01182 +[ 2 2 26 28]-0.01182 [ 3 2 21 9] 0.01098 [ 2 2 42 40]-0.01091 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2890 symmetry allowed elements): 0.1335469545. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.51/ 46.23 seconds. +--executable xintprc finished with status 0 in 46.27 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.110331749362 a.u. + transposing abij + The total correlation energy is -0.127428936909 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.31496335E-01. + Largest element of DIIS residual : -0.31496335E-01. + transposing abij + The total correlation energy is -0.133506220165 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16337425E-01. + Largest element of DIIS residual : -0.28680749E-02. + transposing abij + The total correlation energy is -0.138730405970 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.16400091E-02. + Largest element of DIIS residual : 0.27778160E-03. + transposing abij + The total correlation energy is -0.139145895609 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.24145375E-03. + Largest element of DIIS residual : -0.59067692E-04. + transposing abij + The total correlation energy is -0.139225263627 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.36892110E-04. + Largest element of DIIS residual : 0.16191816E-04. + transposing abij + The total correlation energy is -0.139211342791 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.13938935E-04. + Largest element of DIIS residual : -0.62573381E-05. + transposing abij + The total correlation energy is -0.139216866437 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.32312453E-05. + Largest element of DIIS residual : -0.28079905E-05. + transposing abij + The total correlation energy is -0.139217214264 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.13763985E-05. + Largest element of DIIS residual : -0.31708745E-06. + transposing abij + The total correlation energy is -0.139217314502 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.15605627E-06. + Largest element of DIIS residual : -0.71892355E-07. + transposing abij + The total correlation energy is -0.139217346250 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.24581749E-06. + Largest element of DIIS residual : -0.79103339E-07. + transposing abij + The total correlation energy is -0.139217380793 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.71100365E-07. + Largest element of DIIS residual : -0.23202043E-07. + transposing abij + The total correlation energy is -0.139217396175 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.30748545E-07. + Largest element of DIIS residual : -0.33086454E-08. + transposing abij + The total correlation energy is -0.139217392429 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.52457888E-07. + Largest element of DIIS residual : 0.50883717E-08. + transposing abij + The total correlation energy is -0.139217396617 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.11032511E-07. + Largest element of DIIS residual : 0.15879135E-08. + transposing abij + The total correlation energy is -0.139217397300 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.25491014E-08. + Largest element of DIIS residual : 0.64113723E-09. + transposing abij + The total correlation energy is -0.139217397193 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.32555252E-08. + Largest element of DIIS residual : -0.28716709E-09. + transposing abij + The total correlation energy is -0.139217397375 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.28947646E-09. + Largest element of DIIS residual : -0.62319429E-10. + transposing abij + The total correlation energy is -0.139217397389 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.62817238E-09. + Largest element of DIIS residual : -0.18607368E-10. + transposing abij + The total correlation energy is -0.139217397433 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.18728570E-09. + Largest element of DIIS residual : -0.11420150E-10. + transposing abij + The total correlation energy is -0.139217397448 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.13972748E-09. + Largest element of DIIS residual : 0.67557603E-11. + transposing abij + The total correlation energy is -0.139217397479 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.35630855E-09. + Largest element of DIIS residual : -0.24226400E-11. + transposing abij + The total correlation energy is -0.139217397460 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.56433311E-10. + Largest element of DIIS residual : -0.13436541E-11. + Amplitude equations converged in 22iterations. + The total correlation energy is -0.139217397464 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01266 [ 2 7 ] 0.01212 [ 2 4 ] 0.01163 +[ 2 6 ] 0.00748 [ 2 11 ]-0.00734 [ 2 10 ]-0.00501 +[ 3 18 ] 0.00117 [ 1 11 ]-0.00102 [ 1 10 ]-0.00094 +[ 3 17 ] 0.00084 [ 3 21 ] 0.00077 [ 1 7 ] 0.00059 +[ 1 8 ]-0.00051 [ 1 4 ] 0.00039 [ 1 15 ] 0.00036 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 35 symmetry allowed elements): 0.0241514015. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 51 40]-0.01249 [ 3 2 37 26]-0.01249 [ 3 2 50 40]-0.00810 +[ 3 2 36 26]-0.00810 [ 3 2 21 10] 0.00800 [ 3 2 21 7]-0.00747 +[ 3 2 18 7]-0.00707 [ 3 2 52 40]-0.00675 [ 3 2 38 26]-0.00675 +[ 3 2 18 10] 0.00562 [ 3 2 18 4]-0.00547 [ 3 2 21 4]-0.00539 +[ 3 2 17 7]-0.00499 [ 3 2 17 4]-0.00392 [ 3 2 17 10] 0.00371 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 633 symmetry allowed elements): 0.0317263078. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.02482 [ 2 5 ]-0.01484 [ 2 11 ] 0.01314 +[ 2 3 ]-0.00145 [ 1 11 ] 0.00108 [ 2 6 ]-0.00080 +[ 2 9 ]-0.00077 [ 1 8 ] 0.00059 [ 1 14 ]-0.00036 +[ 1 9 ] 0.00034 [ 2 12 ] 0.00029 [ 2 14 ]-0.00024 +[ 1 6 ]-0.00022 [ 1 5 ]-0.00022 [ 1 12 ]-0.00019 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 26 symmetry allowed elements): 0.0318484396. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 24 16]-0.00183 [ 2 1 34 26]-0.00176 [ 2 1 48 40]-0.00176 +[ 2 1 21 16] 0.00168 [ 2 1 45 40] 0.00142 [ 2 1 31 26] 0.00142 +[ 2 1 48 45]-0.00139 [ 2 1 34 31]-0.00139 [ 2 1 24 21]-0.00136 +[ 2 1 24 18]-0.00092 [ 2 1 34 28]-0.00088 [ 2 1 48 42]-0.00088 +[ 2 1 21 18] 0.00058 [ 2 1 24 17]-0.00055 [ 2 1 34 27]-0.00054 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0053395234. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 26 26]-0.13785 [ 2 2 40 40]-0.13785 [ 3 2 8 16] 0.03604 +[ 3 2 37 26]-0.03174 [ 3 2 51 40]-0.03174 [ 3 2 6 16]-0.02282 +[ 2 2 40 42]-0.02116 [ 2 2 26 28]-0.02116 [ 2 2 42 40]-0.02005 +[ 2 2 28 26]-0.02005 [ 3 2 36 26]-0.01981 [ 3 2 50 40]-0.01981 +[ 3 2 26 37]-0.01958 [ 3 2 40 51]-0.01958 [ 3 2 11 16] 0.01873 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2890 symmetry allowed elements): 0.2269813557. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.110331749362 -52.923509943148 DIIS + 1 -0.127428936909 -52.940607130696 DIIS + 2 -0.133506220165 -52.946684413952 DIIS + 3 -0.138730405970 -52.951908599756 DIIS + 4 -0.139145895609 -52.952324089396 DIIS + 5 -0.139225263627 -52.952403457414 DIIS + 6 -0.139211342791 -52.952389536578 DIIS + 7 -0.139216866437 -52.952395060224 DIIS + 8 -0.139217214264 -52.952395408051 DIIS + 9 -0.139217314502 -52.952395508289 DIIS + 10 -0.139217346250 -52.952395540037 DIIS + 11 -0.139217380793 -52.952395574580 DIIS + 12 -0.139217396175 -52.952395589962 DIIS + 13 -0.139217392429 -52.952395586216 DIIS + 14 -0.139217396617 -52.952395590404 DIIS + 15 -0.139217397300 -52.952395591087 DIIS + 16 -0.139217397193 -52.952395590979 DIIS + 17 -0.139217397375 -52.952395591162 DIIS + 18 -0.139217397389 -52.952395591176 DIIS + 19 -0.139217397433 -52.952395591220 DIIS + 20 -0.139217397448 -52.952395591234 DIIS + 21 -0.139217397479 -52.952395591266 DIIS + 22 -0.139217397464 -52.952395591251 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.81317819378658 a.u. + The correlation energy is -0.13921739746396 a.u. + The total energy is -52.95239559125054 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 11.21/ 15.50 seconds. +--executable xvcc finished with status 0 in 15.53 seconds (walltime). + The final electronic energy is -52.952395591250536 a.u. + This computation required 95.29 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt b/N2+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..e82c79f --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,1085 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra994 + Tue 19 Mar 2024 12:17:05 AM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.47 seconds. +--executable xjoda finished with status 0 in 0.71 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 4 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 11420.0000000000 5.230000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1712.00000000000 4.045000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 389.300000000000 2.077500000000000E-002 -4.624000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 110.000000000000 8.072699999999999E-002 -1.852800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 35.5700000000000 0.233074000000000 -5.733900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.5400000000000 0.433501000000000 -0.132076000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.64400000000000 0.347472000000000 -0.172510000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.29300000000000 4.126200000000000E-002 0.151814000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.511800000000000 -8.508000000000000E-003 0.599944000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.178700000000000 2.384000000000000E-003 0.387462000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.95200000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.2010000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.760000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 26.6300000000000 1.467000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.94800000000000 9.176400000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.74200000000000 0.298683000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.555000000000000 0.498487000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.172500000000000 0.337023000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.8710000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 44.8490000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.910000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 1.65400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.469000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 14.2000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.09300000000000 1.00000000000000 0.000000000000000E+000 + 0.364000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 7250 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48316 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30269 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166827. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.21/ 0.22 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.44 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.48 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.103940507731949 0.5978506365D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.776743540999625 0.4684512623D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.812468978187923 0.4015537935D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.813155478686731 0.7806815289D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.813177573736347 0.1576527712D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.813178188337439 0.1179431682D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.813178193762013 0.1463106325D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.813178193786435 0.1067859240D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.813178193786683 0.4369671276D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.813178193786491 0.5446074547D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.813178193786541 0.2359824114D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.813178193786577 0.6764566685D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1401503674 -466.4072031811 Ag Ag (1) + 2 2 -2.1532031979 -58.5916377564 Ag Ag (1) + 3 16 -1.7543916946 -47.7394250353 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 40 -1.0380495006 -28.2467629497 u B1u (5) + 5 26 -1.0380495006 -28.2467629497 u B3u (3) + 6 3 -0.3981793937 -10.8350121435 Ag Ag (1) + 7 17 -0.3156816351 -8.5901340059 Au B2u (2) + 8 41 -0.3056597186 -8.3174237925 u B1u (5) + 9 27 -0.3056597186 -8.3174237925 u B3u (3) + 10 4 -0.1598101673 -4.3486557347 g Ag (1) + 11 54 -0.1598101673 -4.3486557347 g B2g (7) + 12 36 -0.1579021743 -4.2967366034 g B1g (4) + 13 50 -0.1579021743 -4.2967366034 g B3g (6) + 14 5 -0.1571866677 -4.2772666811 Ag Ag (1) + 15 18 0.0121052788 0.3294013833 Au B2u (2) + 16 42 0.0386591206 1.0519681514 u B1u (5) + 17 28 0.0386591206 1.0519681514 u B3u (3) + 18 6 0.0865764547 2.3558651026 Ag Ag (1) + 19 7 0.6227117070 16.9448470077 Ag Ag (1) + 20 37 0.6266938146 17.0532056626 g B1g (4) + 21 51 0.6266938146 17.0532056626 g B3g (6) + 22 8 0.6393738796 17.3982477731 g Ag (1) + 23 55 0.6393738796 17.3982477731 g B2g (7) + 24 29 0.6981479953 18.9975727687 u B3u (3) + 25 43 0.6981479953 18.9975727687 u B1u (5) + 26 58 0.7081498509 19.2697370962 u Au (8) + 27 19 0.7081498509 19.2697370962 u B2u (2) + 28 30 0.7142330887 19.4352704140 u B3u (3) + 29 44 0.7142330887 19.4352704140 u B1u (5) + 30 20 0.7162717842 19.4907461397 Au B2u (2) + 31 21 2.0224014691 55.0323417652 Au B2u (2) + 32 31 2.0770229341 56.5186673908 u B3u (3) + 33 45 2.0770229341 56.5186673909 u B1u (5) + 34 9 2.7277500329 74.2258519649 Ag Ag (1) + 35 46 3.7288580975 101.4673873358 u B1u (5) + 36 32 3.7288580975 101.4673873358 u B3u (3) + 37 59 3.7450435534 101.9078159816 u Au (8) + 38 22 3.7450435534 101.9078159816 u B2u (2) + 39 33 3.7548130899 102.1736585833 u B3u (3) + 40 47 3.7548130899 102.1736585833 u B1u (5) + 41 23 3.7580773162 102.2624826992 Au B2u (2) + 42 10 3.7953434125 103.2765447313 Ag Ag (1) + 43 52 3.7997756257 103.3971513856 g B3g (6) + 44 38 3.7997756257 103.3971513856 g B1g (4) + 45 56 3.8138536968 103.7802351764 g B2g (7) + 46 11 3.8138536968 103.7802351764 g Ag (1) + 47 34 19.1413770976 520.8633510081 u B3u (3) + 48 48 19.1413770976 520.8633510081 u B1u (5) + 49 24 19.1430674938 520.9093490261 Au B2u (2) + 50 12 20.0123165848 544.5628193110 Ag Ag (1) + 51 13 37.5993435124 1023.1301519051 g Ag (1) + 52 57 37.5993435124 1023.1301519051 g B2g (7) + 53 53 37.6144787577 1023.5420028660 g B3g (6) + 54 39 37.6144787577 1023.5420028660 g B1g (4) + 55 14 37.6195475211 1023.6799309315 Ag Ag (1) + 56 49 107.3218365244 2920.3756408564 u B1u (5) + 57 35 107.3218365244 2920.3756408564 u B3u (3) + 58 25 107.3419532381 2920.9230444681 Au B2u (2) + 59 15 113.1212170841 3078.1848087507 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0958163243 -465.2008125369 Ag Ag (1) + 2 2 -1.9915828639 -54.1937248814 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 26 -0.9967900758 -27.1240369213 u B3u (3) + 4 40 -0.9967900758 -27.1240369213 u B1u (5) + 5 16 -0.9149601501 -24.8973314388 Au B2u (2) + 6 3 -0.3913686394 -10.6496820969 Ag Ag (1) + 7 41 -0.3029360419 -8.2433087811 u B1u (5) + 8 27 -0.3029360419 -8.2433087811 u B3u (3) + 9 17 -0.2915456087 -7.9333593357 Au B2u (2) + 10 4 -0.1580763983 -4.3014774797 g Ag (1) + 11 54 -0.1580763983 -4.3014774797 g B2g (7) + 12 36 -0.1453029540 -3.9538943893 g B1g (4) + 13 50 -0.1453029540 -3.9538943893 g B3g (6) + 14 5 -0.1411930655 -3.8420586399 Ag Ag (1) + 15 28 0.0458824605 1.2485252230 u B3u (3) + 16 42 0.0458824605 1.2485252230 u B1u (5) + 17 18 0.0739382351 2.0119616635 Au B2u (2) + 18 6 0.1030410099 2.8038884272 Ag Ag (1) + 19 7 0.6476754809 17.6241458299 g Ag (1) + 20 55 0.6476754809 17.6241458299 g B2g (7) + 21 51 0.6840300803 18.6134047732 g B3g (6) + 22 37 0.6840300803 18.6134047732 g B1g (4) + 23 8 0.6959224922 18.9370137525 Ag Ag (1) + 24 29 0.6995864283 19.0367145223 u B3u (3) + 25 43 0.6995864283 19.0367145223 u B1u (5) + 26 58 0.7154727148 19.4690023560 u Au (8) + 27 19 0.7154727148 19.4690023560 u B2u (2) + 28 44 0.7251348672 19.7319228874 u B1u (5) + 29 30 0.7251348672 19.7319228874 u B3u (3) + 30 20 0.7283835630 19.8203243963 Au B2u (2) + 31 31 2.0964756187 57.0480018500 u B3u (3) + 32 45 2.0964756187 57.0480018500 u B1u (5) + 33 21 2.1692245393 59.0276006203 Au B2u (2) + 34 9 2.7705353885 75.3901006804 Ag Ag (1) + 35 46 3.7357713242 101.6555057983 u B1u (5) + 36 32 3.7357713242 101.6555057983 u B3u (3) + 37 59 3.7798346879 102.8545308820 u Au (8) + 38 22 3.7798346879 102.8545308820 u B2u (2) + 39 47 3.8067158535 103.5860045854 u B1u (5) + 40 33 3.8067158535 103.5860045854 u B3u (3) + 41 23 3.8157613339 103.8321446197 Au B2u (2) + 42 56 3.8293671397 104.2023774184 g B2g (7) + 43 10 3.8293671397 104.2023774184 g Ag (1) + 44 52 3.8972751922 106.0502494697 g B3g (6) + 45 38 3.8972751922 106.0502494697 g B1g (4) + 46 11 3.9209206163 106.6936741699 Ag Ag (1) + 47 34 19.1541486506 521.2108826314 u B3u (3) + 48 48 19.1541486506 521.2108826314 u B1u (5) + 49 24 19.2215685643 523.0454717531 Au B2u (2) + 50 12 20.0411460574 545.3473091434 Ag Ag (1) + 51 13 37.6062678583 1023.3185729347 g Ag (1) + 52 57 37.6062678583 1023.3185729347 g B2g (7) + 53 53 37.6562095753 1024.6775561438 g B3g (6) + 54 39 37.6562095753 1024.6775561438 g B1g (4) + 55 14 37.6729665187 1025.1335357555 Ag Ag (1) + 56 49 107.3254747292 2920.4746414433 u B1u (5) + 57 35 107.3254747292 2920.4746414433 u B3u (3) + 58 25 107.3586819688 2921.3782563709 Au B2u (2) + 59 15 113.1287991722 3078.3911278567 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.73/ 0.54 seconds. +--executable xvscf finished with status 0 in 0.57 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7250 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30269 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48316 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.1401504 1 31 2.0770229 3 + 2 -2.1532032 1 32 3.7288581 3 + 3 -1.7543917 2 33 3.7548131 3 + 4 -0.3981794 1 34 19.1413771 3 + 5 -0.1598102 1 35 107.3218365 3 + 6 -0.1571867 1 36 -0.1579022 4 + 7 0.0865765 1 37 0.6266938 4 + 8 0.6227117 1 38 3.7997756 4 + 9 0.6393739 1 39 37.6144788 4 + 10 2.7277500 1 40 -1.0380495 5 + 11 3.7953434 1 41 -0.3056597 5 + 12 3.8138537 1 42 0.0386591 5 + 13 20.0123166 1 43 0.6981480 5 + 14 37.5993435 1 44 0.7142331 5 + 15 37.6195475 1 45 2.0770229 5 + 16 113.1212171 1 46 3.7288581 5 + 17 -0.3156816 2 47 3.7548131 5 + 18 0.0121053 2 48 19.1413771 5 + 19 0.7081499 2 49 107.3218365 5 + 20 0.7162718 2 50 -0.1579022 6 + 21 2.0224015 2 51 0.6266938 6 + 22 3.7450436 2 52 3.7997756 6 + 23 3.7580773 2 53 37.6144788 6 + 24 19.1430675 2 54 -0.1598102 7 + 25 107.3419532 2 55 0.6393739 7 + 26 -1.0380495 3 56 3.8138537 7 + 27 -0.3056597 3 57 37.5993435 7 + 28 0.0386591 3 58 0.7081499 8 + 29 0.6981480 3 59 3.7450436 8 + 30 0.7142331 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -17.0958163 1 31 2.0964756 3 + 2 -1.9915829 1 32 3.7357713 3 + 3 -0.3913686 1 33 3.8067159 3 + 4 -0.1580764 1 34 19.1541487 3 + 5 -0.1411931 1 35 107.3254747 3 + 6 0.1030410 1 36 -0.1453030 4 + 7 0.6476755 1 37 0.6840301 4 + 8 0.6959225 1 38 3.8972752 4 + 9 2.7705354 1 39 37.6562096 4 + 10 3.8293671 1 40 -0.9967901 5 + 11 3.9209206 1 41 -0.3029360 5 + 12 20.0411461 1 42 0.0458825 5 + 13 37.6062679 1 43 0.6995864 5 + 14 37.6729665 1 44 0.7251349 5 + 15 113.1287992 1 45 2.0964756 5 + 16 -0.9149602 2 46 3.7357713 5 + 17 -0.2915456 2 47 3.8067159 5 + 18 0.0739382 2 48 19.1541487 5 + 19 0.7154727 2 49 107.3254747 5 + 20 0.7283836 2 50 -0.1453030 6 + 21 2.1692245 2 51 0.6840301 6 + 22 3.7798347 2 52 3.8972752 6 + 23 3.8157613 2 53 37.6562096 6 + 24 19.2215686 2 54 -0.1580764 7 + 25 107.3586820 2 55 0.6476755 7 + 26 -0.9967901 3 56 3.8293671 7 + 27 -0.3029360 3 57 37.6062679 7 + 28 0.0458825 3 58 0.7154727 8 + 29 0.6995864 3 59 3.7798347 8 + 30 0.7251349 3 +------------------------------------------------------------------------ + -17.1401503674063 -2.15320319790864 -1.75439169459056 + -0.398179393683444 -0.159810167338308 -0.157186667735063 + 8.657645471270438E-002 0.622711707030664 0.639373879576415 + 2.72775003291086 3.79534341246770 3.81385369684840 + 20.0123165847926 37.5993435124309 37.6195475211104 + 113.121217084123 -0.315681635132179 1.210527882529747E-002 + 0.708149850850729 0.716271784247085 2.02240146912895 + 3.74504355341208 3.75807731624636 19.1430674938068 + 107.341953238146 -1.03804950062662 -0.305659718590298 + 3.865912055811982E-002 0.698147995250942 0.714233088713881 + 2.07702293411694 3.72885809752031 3.75481308985319 + 19.1413770976491 107.321836524357 -0.157902174257028 + 0.626693814566084 3.79977562572459 37.6144787576645 + -1.03804950062662 -0.305659718590300 3.865912055811918E-002 + 0.698147995250944 0.714233088713881 2.07702293411700 + 3.72885809752031 3.75481308985319 19.1413770976492 + 107.321836524357 -0.157902174257027 0.626693814566084 + 3.79977562572458 37.6144787576644 -0.159810167338305 + 0.639373879576418 3.81385369684839 37.5993435124310 + 0.708149850850727 3.74504355341207 + -17.0958163243127 -1.99158286386240 -0.391368639381358 + -0.158076398266958 -0.141193065542820 0.103041009931365 + 0.647675480914638 0.695922492220511 2.77053538852302 + 3.82936713972536 3.92092061625610 20.0411460574034 + 37.6062678582785 37.6729665186925 113.128799172213 + -0.914960150054293 -0.291545608656703 7.393823510873104E-002 + 0.715472714847718 0.728383563045821 2.16922453932664 + 3.77983468793391 3.81576133390242 19.2215685643191 + 107.358681968771 -0.996790075777781 -0.302936041872163 + 4.588246046151259E-002 0.699586428314593 0.725134867176188 + 2.09647561872941 3.73577132422761 3.80671585353558 + 19.1541486505750 107.325474729202 -0.145302953956282 + 0.684030080336891 3.89727519217934 37.6562095752841 + -0.996790075777777 -0.302936041872166 4.588246046151555E-002 + 0.699586428314595 0.725134867176186 2.09647561872953 + 3.73577132422761 3.80671585353558 19.1541486505751 + 107.325474729202 -0.145302953956282 0.684030080336889 + 3.89727519217934 37.6562095752841 -0.158076398266955 + 0.647675480914638 3.82936713972535 37.6062678582785 + 0.715472714847717 3.77983468793389 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.46/ 5.26 seconds. +--executable xvtran finished with status 0 in 5.28 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 165591 + PPPH 35796 + PPHH 2159 + PHPH 1526 + PHHH 202 + HHHH 13 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 177547 + PPPH 25690 + PPHH 1099 + PHPH 867 + PHHH 78 + HHHH 6 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 341253 + PPPH1H 37153 + PPPH2H 24818 + PPHH 2890 + PHPH1P 837 + PHPH2P 1592 + PHHH1P 105 + PHHH2P 144 + HHHH 12 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.813178193787 a.u. + E2(AA) = -0.006507891459 a.u. + E2(BB) = -0.001054833142 a.u. + E2(AB) = -0.099232545645 a.u. + E2(SINGLE) = -0.003495415192 a.u. + E2(TOT) = -0.106795270246 a.u. + Total MP2 energy = -52.923468879224 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 51 40]-0.01224 [ 3 2 37 26]-0.01224 [ 3 2 52 40]-0.00743 +[ 3 2 38 26]-0.00743 [ 3 2 50 40]-0.00743 [ 3 2 36 26]-0.00743 +[ 3 2 21 10] 0.00675 [ 3 2 21 7]-0.00616 [ 3 2 18 7]-0.00559 +[ 3 2 21 4]-0.00448 [ 3 2 18 10] 0.00447 [ 3 2 18 4]-0.00436 +[ 3 2 17 7]-0.00393 [ 3 2 17 4]-0.00312 [ 3 2 17 10] 0.00292 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 633 symmetry allowed elements): 0.0295757702. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 34 26]-0.00189 [ 2 1 48 40]-0.00189 [ 2 1 24 16]-0.00184 +[ 2 1 45 40] 0.00173 [ 2 1 31 26] 0.00173 [ 2 1 21 16] 0.00170 +[ 2 1 24 21]-0.00134 [ 2 1 48 45]-0.00133 [ 2 1 34 31]-0.00133 +[ 2 1 24 18]-0.00091 [ 2 1 34 28]-0.00087 [ 2 1 48 42]-0.00087 +[ 2 1 21 18] 0.00058 [ 2 1 24 17]-0.00055 [ 2 1 34 27]-0.00054 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0055938711. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 26 26]-0.07161 [ 2 2 40 40]-0.07161 [ 3 2 8 16] 0.02596 +[ 3 2 37 26]-0.02329 [ 3 2 51 40]-0.02329 [ 3 2 11 16] 0.01564 +[ 3 2 6 16]-0.01514 [ 3 2 38 26]-0.01397 [ 3 2 52 40]-0.01397 +[ 3 2 50 40]-0.01349 [ 3 2 36 26]-0.01349 [ 2 2 40 42]-0.01182 +[ 2 2 26 28]-0.01182 [ 3 2 21 9] 0.01098 [ 2 2 42 40]-0.01091 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2890 symmetry allowed elements): 0.1335469545. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 1.01/ 43.34 seconds. +--executable xintprc finished with status 0 in 43.38 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.110331749362 a.u. + The total correlation energy is -0.126728679779 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.30449045E-01. + Largest element of DIIS residual : -0.30449045E-01. + The total correlation energy is -0.132347065893 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15397959E-01. + Largest element of DIIS residual : -0.26540837E-02. + The total correlation energy is -0.136986689879 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.15948785E-02. + Largest element of DIIS residual : 0.24317220E-03. + The total correlation energy is -0.137357947037 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.13304597E-03. + Largest element of DIIS residual : 0.54639207E-04. + The total correlation energy is -0.137383863057 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.25568193E-04. + Largest element of DIIS residual : 0.12251789E-04. + The total correlation energy is -0.137375203822 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.69303137E-05. + Largest element of DIIS residual : 0.25821480E-05. + The total correlation energy is -0.137377459465 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.12754680E-05. + Largest element of DIIS residual : 0.74580043E-06. + The total correlation energy is -0.137377381523 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.35555519E-06. + Largest element of DIIS residual : -0.78363546E-07. + The total correlation energy is -0.137377335778 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.33882995E-07. + Largest element of DIIS residual : -0.21998676E-07. + The total correlation energy is -0.137377335973 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.86437617E-08. + Largest element of DIIS residual : -0.44844718E-08. + The total correlation energy is -0.137377336437 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19320988E-08. + Largest element of DIIS residual : -0.95676929E-09. + The total correlation energy is -0.137377336446 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.40579517E-09. + Largest element of DIIS residual : -0.17357651E-09. + The total correlation energy is -0.137377336405 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.95439462E-10. + Largest element of DIIS residual : -0.47659726E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.137377336387 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01242 [ 2 7 ] 0.01200 [ 2 4 ] 0.01149 +[ 2 11 ]-0.00731 [ 2 6 ] 0.00725 [ 2 10 ]-0.00500 +[ 3 18 ] 0.00161 [ 3 17 ] 0.00122 [ 1 11 ]-0.00102 +[ 3 21 ] 0.00099 [ 1 10 ]-0.00094 [ 1 7 ] 0.00059 +[ 1 8 ]-0.00051 [ 1 4 ] 0.00039 [ 1 15 ] 0.00036 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 35 symmetry allowed elements): 0.0238633417. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 51 40]-0.01174 [ 3 2 37 26]-0.01174 [ 3 2 21 10] 0.00785 +[ 3 2 50 40]-0.00754 [ 3 2 36 26]-0.00754 [ 3 2 21 7]-0.00731 +[ 3 2 18 7]-0.00684 [ 3 2 52 40]-0.00649 [ 3 2 38 26]-0.00649 +[ 3 2 18 10] 0.00545 [ 3 2 18 4]-0.00528 [ 3 2 21 4]-0.00528 +[ 3 2 17 7]-0.00481 [ 3 2 17 4]-0.00378 [ 3 2 17 10] 0.00359 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 633 symmetry allowed elements): 0.0303518821. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.02478 [ 2 5 ]-0.01482 [ 2 11 ] 0.01310 +[ 2 3 ]-0.00145 [ 1 11 ] 0.00108 [ 2 6 ]-0.00081 +[ 2 9 ]-0.00078 [ 1 8 ] 0.00059 [ 1 14 ]-0.00037 +[ 1 9 ] 0.00034 [ 2 12 ] 0.00029 [ 2 14 ]-0.00024 +[ 1 6 ]-0.00022 [ 1 5 ]-0.00022 [ 1 12 ]-0.00019 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 26 symmetry allowed elements): 0.0317894194. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 24 16]-0.00183 [ 2 1 34 26]-0.00176 [ 2 1 48 40]-0.00176 +[ 2 1 21 16] 0.00167 [ 2 1 45 40] 0.00142 [ 2 1 31 26] 0.00142 +[ 2 1 48 45]-0.00138 [ 2 1 34 31]-0.00138 [ 2 1 24 21]-0.00136 +[ 2 1 24 18]-0.00092 [ 2 1 34 28]-0.00087 [ 2 1 48 42]-0.00087 +[ 2 1 21 18] 0.00057 [ 2 1 24 17]-0.00054 [ 2 1 34 27]-0.00054 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0053220716. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 26 26]-0.13403 [ 2 2 40 40]-0.13403 [ 3 2 8 16] 0.03541 +[ 3 2 37 26]-0.03113 [ 3 2 51 40]-0.03113 [ 3 2 6 16]-0.02225 +[ 2 2 40 42]-0.02057 [ 2 2 26 28]-0.02057 [ 3 2 26 37]-0.01964 +[ 3 2 40 51]-0.01964 [ 2 2 42 40]-0.01956 [ 2 2 28 26]-0.01956 +[ 3 2 36 26]-0.01930 [ 3 2 50 40]-0.01930 [ 3 2 11 16] 0.01861 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2890 symmetry allowed elements): 0.2214192328. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.110331749362 -52.923509943148 DIIS + 1 -0.126728679779 -52.939906873565 DIIS + 2 -0.132347065893 -52.945525259680 DIIS + 3 -0.136986689879 -52.950164883666 DIIS + 4 -0.137357947037 -52.950536140824 DIIS + 5 -0.137383863057 -52.950562056844 DIIS + 6 -0.137375203822 -52.950553397608 DIIS + 7 -0.137377459465 -52.950555653251 DIIS + 8 -0.137377381523 -52.950555575309 DIIS + 9 -0.137377335778 -52.950555529564 DIIS + 10 -0.137377335973 -52.950555529759 DIIS + 11 -0.137377336437 -52.950555530223 DIIS + 12 -0.137377336446 -52.950555530232 DIIS + 13 -0.137377336387 -52.950555530173 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000027862185852 + @TRPS2-I, E4ST B 0.000003230320510 + E(CCSD) = -52.950555530173 + E(CCSD(T)) = -52.952144181501 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.09/ 0.31 seconds. +--executable xvcc finished with status 0 in 0.35 seconds (walltime). + The final electronic energy is -52.952144181501069 a.u. + This computation required 50.86 seconds (walltime). diff --git a/N2+/NR/AE/CFOUR-CFOUR/analysis.sh b/N2+/NR/AE/CFOUR-CFOUR/analysis.sh new file mode 100755 index 0000000..1ec7be1 --- /dev/null +++ b/N2+/NR/AE/CFOUR-CFOUR/analysis.sh @@ -0,0 +1,16 @@ +#!/bin/bash + +for ccsd_t_file in *_CCSDpT.txt +do + rohf_energy=$(grep "E(ROHF)=" $ccsd_t_file | awk '{print $2}') + ccsd_energy=$(grep "E(CCSD)" $ccsd_t_file | awk '{print $3}') + ccsd_t_energy=$(grep "E(CCSD(T))" $ccsd_t_file | awk '{print $3}') + echo "$ccsd_t_file $rohf_energy $ccsd_energy $ccsd_t_energy" +done + +for ccsdt_file in *_CCSDT.txt +do + rohf_energy=$(grep "E(ROHF)=" $ccsdt_file | awk '{print $2}') + ccsdt_energy=$(grep "total energy" $ccsdt_file | awk '{print $5}') + echo "$ccsdt_file $rohf_energy $ccsdt_energy" +done diff --git a/N2+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt b/N2+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..2c1b9f5 --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1403 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra99 + Sun 17 Mar 2024 04:35:59 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.24 seconds. +--executable xjoda finished with status 0 in 0.27 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 6 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 129200.000000000 2.500000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 19350.0000000000 1.970000000000000E-004 -4.300000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4404.00000000000 1.032000000000000E-003 -2.270000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1248.00000000000 4.325000000000000E-003 -9.580000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 408.000000000000 1.538000000000000E-002 -3.416000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 148.200000000000 4.686700000000000E-002 -1.066700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 58.5000000000000 0.120116000000000 -2.827900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24.5900000000000 0.245695000000000 -6.401999999999999E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 10.8100000000000 0.361379000000000 -0.113932000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.88200000000000 0.287283000000000 -0.146995000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19500000000000 7.017100000000000E-002 -7.251000000000000E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.871500000000000 1.831000000000000E-003 0.366183000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.350400000000000 8.350000000000000E-004 0.547908000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.139700000000000 -6.000000000000000E-006 0.216645000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.180000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 147.000000000000 8.920000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 34.7600000000000 7.082000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.0000000000000 3.281600000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.99500000000000 0.108209000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.58700000000000 0.248094000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.653300000000000 0.374513000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.268600000000000 0.348414000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.106700000000000 0.128340000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 4.64700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.81300000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.707000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.276000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 9.710000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 2.94200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.20400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.493000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.192000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.51100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.942000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.436000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.76800000000000 1.00000000000000 0.000000000000000E+000 + 0.788000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.04/ 0.04 SECONDS. + @TWOEL-I, 97639 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 823377 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 493823 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1898659 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3313498. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 8.10/ 8.11 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.15/ 8.20 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 8.23 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.044333155677762 0.1068270327D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774732320459293 0.9392764830D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.814913240866780 0.3376551974D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815707980477264 0.4886286680D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815731767954894 0.1399472778D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815732268714719 0.1192617851D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815732277707312 0.1444612233D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815732277807811 0.1827527153D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815732277808472 0.1900214438D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815732277808408 0.1535365255D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815732277808472 0.4260974767D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815732277808507 0.9490843111D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -52.815732277808429 0.2304578750D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1401056613 -466.4059866650 Ag Ag (1) + 2 2 -2.1529928091 -58.5859127868 Ag Ag (1) + 3 27 -1.7557488094 -47.7763540075 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 47 -1.0385531944 -28.2604691539 u B3u (3) + 5 78 -1.0385531944 -28.2604691539 u B1u (5) + 6 3 -0.3986106214 -10.8467464467 Ag Ag (1) + 7 28 -0.3166898655 -8.6175693497 Au B2u (2) + 8 48 -0.3065951652 -8.3428785888 u B3u (3) + 9 79 -0.3065951652 -8.3428785888 u B1u (5) + 10 109 -0.2092763202 -5.6946981858 g B2g (7) + 11 4 -0.2092763202 -5.6946981858 g Ag (1) + 12 98 -0.2070066530 -5.6329374003 g B3g (6) + 13 67 -0.2070066530 -5.6329374003 g B1g (4) + 14 5 -0.2061241236 -5.6089225562 Ag Ag (1) + 15 29 -0.1142925108 -3.1100573299 Au B2u (2) + 16 49 -0.1037071878 -2.8220160475 u B3u (3) + 17 80 -0.1037071878 -2.8220160475 u B1u (5) + 18 6 -0.0497607377 -1.3540585120 Ag Ag (1) + 19 50 0.1963921911 5.3441032085 u B3u (3) + 20 81 0.1963921911 5.3441032085 u B1u (5) + 21 30 0.2018148374 5.4916609155 u B2u (2) + 22 120 0.2018148374 5.4916609155 u Au (8) + 23 82 0.2051157033 5.5814820430 u B1u (5) + 24 51 0.2051157033 5.5814820430 u B3u (3) + 25 31 0.2062238630 5.6116366012 Au B2u (2) + 26 7 0.2191143347 5.9624041701 Ag Ag (1) + 27 68 0.2202611321 5.9936101147 g B1g (4) + 28 99 0.2202611321 5.9936101147 g B3g (6) + 29 110 0.2245472809 6.1102421522 g B2g (7) + 30 8 0.2245472809 6.1102421522 g Ag (1) + 31 32 0.5158344921 14.0365701362 Au B2u (2) + 32 52 0.5467661999 14.8782646948 u B3u (3) + 33 83 0.5467661999 14.8782646948 u B1u (5) + 34 9 1.2689252017 34.5292101700 Ag Ag (1) + 35 10 1.3948518341 37.9558480446 g Ag (1) + 36 111 1.3948518341 37.9558480446 g B2g (7) + 37 69 1.4038245798 38.2000088685 g B1g (4) + 38 100 1.4038245798 38.2000088685 g B3g (6) + 39 11 1.4102491099 38.3748292199 g Ag (1) + 40 112 1.4102491099 38.3748292199 g B2g (7) + 41 70 1.4140944091 38.4794651294 g B1g (4) + 42 101 1.4140944091 38.4794651294 g B3g (6) + 43 12 1.4153733517 38.5142669284 Ag Ag (1) + 44 84 1.4510093544 39.4839718606 u B1u (5) + 45 53 1.4510093544 39.4839718606 u B3u (3) + 46 121 1.4622512614 39.7898797000 u Au (8) + 47 33 1.4622512614 39.7898797000 u B2u (2) + 48 85 1.4690602671 39.9751621654 u B1u (5) + 49 54 1.4690602671 39.9751621654 u B3u (3) + 50 34 1.4713386393 40.0371598246 Au B2u (2) + 51 13 1.5220703583 41.4176400810 Ag Ag (1) + 52 71 1.5252944767 41.5053728032 g B1g (4) + 53 102 1.5252944767 41.5053728032 g B3g (6) + 54 113 1.5377060586 41.8431091169 g B2g (7) + 55 14 1.5377060586 41.8431091169 g Ag (1) + 56 35 2.7348458660 74.4189394001 Au B2u (2) + 57 86 2.7590166036 75.0766586086 u B1u (5) + 58 55 2.7590166036 75.0766586086 u B3u (3) + 59 56 3.8135552955 103.7721152626 u B3u (3) + 60 87 3.8135552955 103.7721152626 u B1u (5) + 61 122 3.8264432823 104.1228152128 Au (8) + 62 36 3.8264432823 104.1228152128 B2u (2) + 63 88 3.8365077435 104.3966831260 u B1u (5) + 64 57 3.8365077435 104.3966831260 u B3u (3) + 65 37 3.8437185201 104.5928983325 u B2u (2) + 66 123 3.8437185201 104.5928983325 u Au (8) + 67 58 3.8480537924 104.7108670902 u B3u (3) + 68 89 3.8480537924 104.7108670902 u B1u (5) + 69 38 3.8495003566 104.7502301011 Au B2u (2) + 70 15 4.6171063846 125.6378520306 g Ag (1) + 71 114 4.6171063846 125.6378520306 g B2g (7) + 72 103 4.6359429002 126.1504196781 g B3g (6) + 73 72 4.6359429002 126.1504196781 g B1g (4) + 74 115 4.6494050648 126.5167437989 g B2g (7) + 75 16 4.6494050648 126.5167437989 g Ag (1) + 76 104 4.6574787722 126.7364405479 g B3g (6) + 77 73 4.6574787722 126.7364405479 g B1g (4) + 78 17 4.6601687579 126.8096387787 Ag Ag (1) + 79 90 4.6856179645 127.5021468970 u B1u (5) + 80 59 4.6856179645 127.5021468970 u B3u (3) + 81 124 4.7044941735 128.0157946591 u Au (8) + 82 39 4.7044941735 128.0157946591 u B2u (2) + 83 60 4.7158786755 128.3255827070 u B3u (3) + 84 91 4.7158786755 128.3255827070 u B1u (5) + 85 40 4.7196831727 128.4291083400 Au B2u (2) + 86 116 5.3183525127 144.7197292803 g B2g (7) + 87 18 5.3183525127 144.7197292803 g Ag (1) + 88 74 5.3213687024 144.8018039737 g B1g (4) + 89 105 5.3213687024 144.8018039737 g B3g (6) + 90 19 5.3224574411 144.8314300600 Ag Ag (1) + 91 20 6.7141708054 182.7018759989 Ag Ag (1) + 92 61 10.8439053883 295.0776670736 u B3u (3) + 93 92 10.8439053883 295.0776670736 u B1u (5) + 94 41 10.8485346174 295.2036348019 Au B2u (2) + 95 62 11.1748658605 304.0835593732 u B3u (3) + 96 93 11.1748658605 304.0835593732 u B1u (5) + 97 42 11.2000470230 304.7687736407 B2u (2) + 98 125 11.2000470230 304.7687736407 Au (8) + 99 94 11.2196897393 305.3032791253 u B1u (5) + 100 63 11.2196897393 305.3032791253 u B3u (3) + 101 126 11.2337511817 305.6859104250 u Au (8) + 102 43 11.2337511817 305.6859104250 u B2u (2) + 103 64 11.2422004755 305.9158273994 u B3u (3) + 104 95 11.2422004755 305.9158273994 u B1u (5) + 105 44 11.2450189838 305.9925229088 Au B2u (2) + 106 96 13.1655322573 358.2523459192 u B1u (5) + 107 65 13.1655322573 358.2523459192 u B3u (3) + 108 45 13.1951952649 359.0595173904 u B2u (2) + 109 127 13.1951952649 359.0595173904 u Au (8) + 110 97 13.2130825119 359.5462541269 u B1u (5) + 111 66 13.2130825119 359.5462541269 u B3u (3) + 112 46 13.2190606498 359.7089275285 Au B2u (2) + 113 117 13.3196362653 362.4457291623 g B2g (7) + 114 21 13.3196362653 362.4457291623 g Ag (1) + 115 106 13.3502842652 363.2797036391 g B3g (6) + 116 75 13.3502842652 363.2797036391 g B1g (4) + 117 118 13.3722212212 363.8766385592 g B2g (7) + 118 22 13.3722212212 363.8766385592 g Ag (1) + 119 107 13.3854007813 364.2352726230 g B3g (6) + 120 76 13.3854007813 364.2352726230 g B1g (4) + 121 23 13.3897967881 364.3548940479 Ag Ag (1) + 122 24 16.0735009028 437.3821956461 g Ag (1) + 123 119 16.0735009028 437.3821956461 g B2g (7) + 124 77 16.0991799835 438.0809589573 g B1g (4) + 125 108 16.0991799835 438.0809589573 g B3g (6) + 126 25 16.1078338214 438.3164418580 Ag Ag (1) + 127 26 44.7765303358 1218.4313342903 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0957460622 -465.1989006071 Ag Ag (1) + 2 2 -1.9910989739 -54.1805575673 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 47 -0.9972685531 -27.1370569514 u B3u (3) + 4 78 -0.9972685531 -27.1370569514 u B1u (5) + 5 27 -0.9153464587 -24.9078434302 Au B2u (2) + 6 3 -0.3918507818 -10.6628018598 Ag Ag (1) + 7 48 -0.3038731140 -8.2688078108 u B3u (3) + 8 79 -0.3038731140 -8.2688078108 u B1u (5) + 9 28 -0.2925378004 -7.9603582467 Au B2u (2) + 10 4 -0.2082995642 -5.6681193027 g Ag (1) + 11 109 -0.2082995642 -5.6681193027 g B2g (7) + 12 98 -0.1999228012 -5.4401759939 g B3g (6) + 13 67 -0.1999228012 -5.4401759939 g B1g (4) + 14 5 -0.1971835880 -5.3656382125 Ag Ag (1) + 15 80 -0.1007971745 -2.7428305602 u B1u (5) + 16 49 -0.1007971745 -2.7428305602 u B3u (3) + 17 29 -0.0886123703 -2.4112651829 Au B2u (2) + 18 6 -0.0401793159 -1.0933347694 Ag Ag (1) + 19 81 0.1966814192 5.3519735055 u B1u (5) + 20 50 0.1966814192 5.3519735055 u B3u (3) + 21 30 0.2033149955 5.5324822944 u B2u (2) + 22 120 0.2033149955 5.5324822944 u Au (8) + 23 82 0.2073392577 5.6419880357 u B1u (5) + 24 51 0.2073392577 5.6419880357 u B3u (3) + 25 31 0.2086911885 5.6787759421 Au B2u (2) + 26 110 0.2286014161 6.2205607801 g B2g (7) + 27 7 0.2286014161 6.2205607801 g Ag (1) + 28 68 0.2496693040 6.7938471538 g B1g (4) + 29 99 0.2496693040 6.7938471538 g B3g (6) + 30 8 0.2565977506 6.9823797724 Ag Ag (1) + 31 83 0.5561060086 15.1324138108 u B1u (5) + 32 52 0.5561060086 15.1324138108 u B3u (3) + 33 32 0.5931140696 16.1394543472 Au B2u (2) + 34 9 1.2995194617 35.3617223074 Ag Ag (1) + 35 10 1.3953663748 37.9698494073 g Ag (1) + 36 111 1.3953663748 37.9698494073 g B2g (7) + 37 69 1.4060859784 38.2615446530 g B1g (4) + 38 100 1.4060859784 38.2615446530 g B3g (6) + 39 11 1.4138149481 38.4718606106 g Ag (1) + 40 112 1.4138149481 38.4718606106 g B2g (7) + 41 70 1.4184828384 38.5988803611 g B1g (4) + 42 101 1.4184828384 38.5988803611 g B3g (6) + 43 12 1.4200441423 38.6413656000 Ag Ag (1) + 44 53 1.4534293214 39.5498225096 u B3u (3) + 45 84 1.4534293214 39.5498225096 u B1u (5) + 46 121 1.4746198906 40.1264472126 u Au (8) + 47 33 1.4746198906 40.1264472126 u B2u (2) + 48 85 1.4874854899 40.4765379670 u B1u (5) + 49 54 1.4874854899 40.4765379670 u B3u (3) + 50 34 1.4918075112 40.5941461463 Au B2u (2) + 51 13 1.5476622794 42.1140316575 g Ag (1) + 52 113 1.5476622794 42.1140316575 g B2g (7) + 53 71 1.5917718229 43.3143133577 g B1g (4) + 54 102 1.5917718229 43.3143133577 g B3g (6) + 55 14 1.6065032125 43.7151748498 Ag Ag (1) + 56 86 2.7752459767 75.5182823008 u B1u (5) + 57 55 2.7752459767 75.5182823008 u B3u (3) + 58 35 2.8446404494 77.4066019043 Au B2u (2) + 59 56 3.8143685450 103.7942449063 u B3u (3) + 60 87 3.8143685450 103.7942449063 u B1u (5) + 61 122 3.8297148305 104.2118385647 Au (8) + 62 36 3.8297148305 104.2118385647 B2u (2) + 63 88 3.8417079549 104.5381880717 u B1u (5) + 64 57 3.8417079549 104.5381880717 u B3u (3) + 65 123 3.8503059072 104.7721502490 u Au (8) + 66 37 3.8503059072 104.7721502490 u B2u (2) + 67 58 3.8554774894 104.9128761549 u B3u (3) + 68 89 3.8554774894 104.9128761549 u B1u (5) + 69 38 3.8572035091 104.9598435387 Au B2u (2) + 70 15 4.6197159222 125.7088611580 g Ag (1) + 71 114 4.6197159222 125.7088611580 g B2g (7) + 72 103 4.6472210056 126.4573125282 g B3g (6) + 73 72 4.6472210056 126.4573125282 g B1g (4) + 74 115 4.6670454605 126.9967633714 g B2g (7) + 75 16 4.6670454605 126.9967633714 g Ag (1) + 76 73 4.6790210843 127.3226366616 g B1g (4) + 77 104 4.6790210843 127.3226366616 g B3g (6) + 78 17 4.6830272554 127.4316501191 Ag Ag (1) + 79 90 4.6919578501 127.6746639563 u B1u (5) + 80 59 4.6919578501 127.6746639563 u B3u (3) + 81 124 4.7354540127 128.8582547127 u Au (8) + 82 39 4.7354540127 128.8582547127 u B2u (2) + 83 60 4.7619114461 129.5781980768 u B3u (3) + 84 91 4.7619114461 129.5781980768 u B1u (5) + 85 40 4.7708003533 129.8200775375 Au B2u (2) + 86 18 5.3313162993 145.0724918457 g Ag (1) + 87 116 5.3313162993 145.0724918457 g B2g (7) + 88 74 5.3972768557 146.8673698371 g B1g (4) + 89 105 5.3972768557 146.8673698371 g B3g (6) + 90 19 5.4197471178 147.4788167548 Ag Ag (1) + 91 20 6.7530710032 183.7604041948 Ag Ag (1) + 92 61 10.8585120044 295.4751333054 u B3u (3) + 93 92 10.8585120044 295.4751333054 u B1u (5) + 94 41 10.9347591154 297.5499226756 Au B2u (2) + 95 62 11.1775235894 304.1558798547 u B3u (3) + 96 93 11.1775235894 304.1558798547 u B1u (5) + 97 42 11.2107214803 305.0592403912 B2u (2) + 98 125 11.2107214803 305.0592403912 Au (8) + 99 94 11.2366502489 305.7647980555 u B1u (5) + 100 63 11.2366502489 305.7647980555 u B3u (3) + 101 126 11.2552301295 306.2703823086 u Au (8) + 102 43 11.2552301295 306.2703823086 u B2u (2) + 103 64 11.2664021904 306.5743895423 u B3u (3) + 104 95 11.2664021904 306.5743895423 u B1u (5) + 105 44 11.2701302738 306.6758358476 Au B2u (2) + 106 65 13.1733777214 358.4658318512 u B3u (3) + 107 96 13.1733777214 358.4658318512 u B1u (5) + 108 45 13.2320914663 360.0635140721 u B2u (2) + 109 127 13.2320914663 360.0635140721 u Au (8) + 110 97 13.2676919836 361.0322533986 u B1u (5) + 111 66 13.2676919836 361.0322533986 u B3u (3) + 112 46 13.2796298958 361.3571005054 Au B2u (2) + 113 117 13.3246577623 362.5823710430 g B2g (7) + 114 21 13.3246577623 362.5823710430 g Ag (1) + 115 106 13.3718343569 363.8661114471 g B3g (6) + 116 75 13.3718343569 363.8661114471 g B1g (4) + 117 118 13.4057332851 364.7885481789 g B2g (7) + 118 22 13.4057332851 364.7885481789 g Ag (1) + 119 107 13.4261567106 365.3442978400 g B3g (6) + 120 76 13.4261567106 365.3442978400 g B1g (4) + 121 23 13.4329789004 365.5299390634 Ag Ag (1) + 122 24 16.0837663587 437.6615329016 g Ag (1) + 123 119 16.0837663587 437.6615329016 g B2g (7) + 124 108 16.1527861946 439.5396581190 g B3g (6) + 125 77 16.1527861946 439.5396581190 g B1g (4) + 126 25 16.1761759297 440.1761251681 Ag Ag (1) + 127 26 44.7930874662 1218.8818767123 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.76/ 0.83 seconds. +--executable xvscf finished with status 0 in 0.86 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97639 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 493823 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 823377 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041621 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1898659 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287665 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1529928 1 64 13.1655323 3 + 2 -1.7557488 2 65 13.2130825 3 + 3 -0.3986106 1 66 -0.2070067 4 + 4 -0.2092763 1 67 0.2202611 4 + 5 -0.2061241 1 68 1.4038246 4 + 6 -0.0497607 1 69 1.4140944 4 + 7 0.2191143 1 70 1.5252945 4 + 8 0.2245473 1 71 4.6359429 4 + 9 1.2689252 1 72 4.6574788 4 + 10 1.3948518 1 73 5.3213687 4 + 11 1.4102491 1 74 13.3502843 4 + 12 1.4153734 1 75 13.3854008 4 + 13 1.5220704 1 76 16.0991800 4 + 14 1.5377061 1 77 -1.0385532 5 + 15 4.6171064 1 78 -0.3065952 5 + 16 4.6494051 1 79 -0.1037072 5 + 17 4.6601688 1 80 0.1963922 5 + 18 5.3183525 1 81 0.2051157 5 + 19 5.3224574 1 82 0.5467662 5 + 20 6.7141708 1 83 1.4510094 5 + 21 13.3196363 1 84 1.4690603 5 + 22 13.3722212 1 85 2.7590166 5 + 23 13.3897968 1 86 3.8135553 5 + 24 16.0735009 1 87 3.8365077 5 + 25 16.1078338 1 88 3.8480538 5 + 26 44.7765303 1 89 4.6856180 5 + 27 -0.3166899 2 90 4.7158787 5 + 28 -0.1142925 2 91 10.8439054 5 + 29 0.2018148 2 92 11.1748659 5 + 30 0.2062239 2 93 11.2196897 5 + 31 0.5158345 2 94 11.2422005 5 + 32 1.4622513 2 95 13.1655323 5 + 33 1.4713386 2 96 13.2130825 5 + 34 2.7348459 2 97 -0.2070067 6 + 35 3.8264433 2 98 0.2202611 6 + 36 3.8437185 2 99 1.4038246 6 + 37 3.8495004 2 100 1.4140944 6 + 38 4.7044942 2 101 1.5252945 6 + 39 4.7196832 2 102 4.6359429 6 + 40 10.8485346 2 103 4.6574788 6 + 41 11.2000470 2 104 5.3213687 6 + 42 11.2337512 2 105 13.3502843 6 + 43 11.2450190 2 106 13.3854008 6 + 44 13.1951953 2 107 16.0991800 6 + 45 13.2190606 2 108 -0.2092763 7 + 46 -1.0385532 3 109 0.2245473 7 + 47 -0.3065952 3 110 1.3948518 7 + 48 -0.1037072 3 111 1.4102491 7 + 49 0.1963922 3 112 1.5377061 7 + 50 0.2051157 3 113 4.6171064 7 + 51 0.5467662 3 114 4.6494051 7 + 52 1.4510094 3 115 5.3183525 7 + 53 1.4690603 3 116 13.3196363 7 + 54 2.7590166 3 117 13.3722212 7 + 55 3.8135553 3 118 16.0735009 7 + 56 3.8365077 3 119 0.2018148 8 + 57 3.8480538 3 120 1.4622513 8 + 58 4.6856180 3 121 3.8264433 8 + 59 4.7158787 3 122 3.8437185 8 + 60 10.8439054 3 123 4.7044942 8 + 61 11.1748659 3 124 11.2000470 8 + 62 11.2196897 3 125 11.2337512 8 + 63 11.2422005 3 126 13.1951953 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9910990 1 64 13.1733777 3 + 2 -0.3918508 1 65 13.2676920 3 + 3 -0.2082996 1 66 -0.1999228 4 + 4 -0.1971836 1 67 0.2496693 4 + 5 -0.0401793 1 68 1.4060860 4 + 6 0.2286014 1 69 1.4184828 4 + 7 0.2565978 1 70 1.5917718 4 + 8 1.2995195 1 71 4.6472210 4 + 9 1.3953664 1 72 4.6790211 4 + 10 1.4138149 1 73 5.3972769 4 + 11 1.4200441 1 74 13.3718344 4 + 12 1.5476623 1 75 13.4261567 4 + 13 1.6065032 1 76 16.1527862 4 + 14 4.6197159 1 77 -0.9972686 5 + 15 4.6670455 1 78 -0.3038731 5 + 16 4.6830273 1 79 -0.1007972 5 + 17 5.3313163 1 80 0.1966814 5 + 18 5.4197471 1 81 0.2073393 5 + 19 6.7530710 1 82 0.5561060 5 + 20 13.3246578 1 83 1.4534293 5 + 21 13.4057333 1 84 1.4874855 5 + 22 13.4329789 1 85 2.7752460 5 + 23 16.0837664 1 86 3.8143685 5 + 24 16.1761759 1 87 3.8417080 5 + 25 44.7930875 1 88 3.8554775 5 + 26 -0.9153465 2 89 4.6919579 5 + 27 -0.2925378 2 90 4.7619114 5 + 28 -0.0886124 2 91 10.8585120 5 + 29 0.2033150 2 92 11.1775236 5 + 30 0.2086912 2 93 11.2366502 5 + 31 0.5931141 2 94 11.2664022 5 + 32 1.4746199 2 95 13.1733777 5 + 33 1.4918075 2 96 13.2676920 5 + 34 2.8446404 2 97 -0.1999228 6 + 35 3.8297148 2 98 0.2496693 6 + 36 3.8503059 2 99 1.4060860 6 + 37 3.8572035 2 100 1.4184828 6 + 38 4.7354540 2 101 1.5917718 6 + 39 4.7708004 2 102 4.6472210 6 + 40 10.9347591 2 103 4.6790211 6 + 41 11.2107215 2 104 5.3972769 6 + 42 11.2552301 2 105 13.3718344 6 + 43 11.2701303 2 106 13.4261567 6 + 44 13.2320915 2 107 16.1527862 6 + 45 13.2796299 2 108 -0.2082996 7 + 46 -0.9972686 3 109 0.2286014 7 + 47 -0.3038731 3 110 1.3953664 7 + 48 -0.1007972 3 111 1.4138149 7 + 49 0.1966814 3 112 1.5476623 7 + 50 0.2073393 3 113 4.6197159 7 + 51 0.5561060 3 114 4.6670455 7 + 52 1.4534293 3 115 5.3313163 7 + 53 1.4874855 3 116 13.3246578 7 + 54 2.7752460 3 117 13.4057333 7 + 55 3.8143685 3 118 16.0837664 7 + 56 3.8417080 3 119 0.2033150 8 + 57 3.8554775 3 120 1.4746199 8 + 58 4.6919579 3 121 3.8297148 8 + 59 4.7619114 3 122 3.8503059 8 + 60 10.8585120 3 123 4.7354540 8 + 61 11.1775236 3 124 11.2107215 8 + 62 11.2366502 3 125 11.2552301 8 + 63 11.2664022 3 126 13.2320915 8 +------------------------------------------------------------------------ + -2.15299280913283 -1.75574880943187 -0.398610621417435 + -0.209276320210574 -0.206124123633033 -4.976073770690320E-002 + 0.219114334704912 0.224547280907352 1.26892520172200 + 1.39485183412491 1.41024910993418 1.41537335174298 + 1.52207035828392 1.53770605859562 4.61710638462532 + 4.64940506475482 4.66016875785485 5.31835251273368 + 5.32245744110285 6.71417080540417 13.3196362652502 + 13.3722212211807 13.3897967880557 16.0735009027921 + 16.1078338214142 44.7765303358405 -0.316689865525591 + -0.114292510753517 0.201814837370190 0.206223862958637 + 0.515834492126908 1.46225126136172 1.47133863927671 + 2.73484586601886 3.82644328229309 3.84371852011242 + 3.84950035657123 4.70449417353494 4.71968317273998 + 10.8485346173880 11.2000470229922 11.2337511816825 + 11.2450189838142 13.1951952648765 13.2190606497626 + -1.03855319439133 -0.306595165199284 -0.103707187761461 + 0.196392191089030 0.205115703267432 0.546766199868631 + 1.45100935443879 1.46906026708513 2.75901660364025 + 3.81355529548876 3.83650774352031 3.84805379244987 + 4.68561796446419 4.71587867550444 10.8439053882725 + 11.1748658604823 11.2196897393061 11.2422004755348 + 13.1655322573258 13.2130825118898 -0.207006652967597 + 0.220261132137505 1.40382457984313 1.41409440908299 + 1.52529447669357 4.63594290020991 4.65747877220846 + 5.32136870239741 13.3502842651926 13.3854007813143 + 16.0991799835250 -1.03855319439131 -0.306595165199277 + -0.103707187761460 0.196392191089033 0.205115703267431 + 0.546766199868639 1.45100935443879 1.46906026708512 + 2.75901660364006 3.81355529548878 3.83650774352029 + 3.84805379244989 4.68561796446417 4.71587867550447 + 10.8439053882737 11.1748658604824 11.2196897393060 + 11.2422004755348 13.1655322573258 13.2130825118897 + -0.207006652967604 0.220261132137515 1.40382457984314 + 1.41409440908300 1.52529447669361 4.63594290020991 + 4.65747877220846 5.32136870239749 13.3502842651925 + 13.3854007813143 16.0991799835250 -0.209276320210576 + 0.224547280907339 1.39485183412493 1.41024910993418 + 1.53770605859560 4.61710638462535 4.64940506475480 + 5.31835251273366 13.3196362652501 13.3722212211805 + 16.0735009027922 0.201814837370194 1.46225126136170 + 3.82644328229307 3.84371852011242 4.70449417353491 + 11.2000470229923 11.2337511816825 13.1951952648765 + -1.99109897394448 -0.391850781824206 -0.208299564171998 + -0.197183587972520 -4.017931589045075E-002 0.228601416131521 + 0.256597750646645 1.29951946167320 1.39536637476769 + 1.41381494814585 1.42004414226009 1.54766227936337 + 1.60650321254174 4.61971592219841 4.66704546051807 + 4.68302725539264 5.33131629925568 5.41974711784700 + 6.75307100317265 13.3246577622720 13.4057332850981 + 13.4329789004194 16.0837663586627 16.1761759296705 + 44.7930874661932 -0.915346458652538 -0.292537800437833 + -8.861237032581679E-002 0.203314995531972 0.208691188486093 + 0.593114069578280 1.47461989060750 1.49180751120184 + 2.84464044942075 3.82971483047348 3.85030590723315 + 3.85720350912750 4.73545401270351 4.77080035326354 + 10.9347591153911 11.2107214803040 11.2552301294845 + 11.2701302737728 13.2320914662545 13.2796298958258 + -0.997268553110255 -0.303873114028509 -0.100797174473338 + 0.196681419198136 0.207339257720953 0.556106008589795 + 1.45342932140727 1.48748548987726 2.77524597668112 + 3.81436854497709 3.84170795490181 3.85547748942827 + 4.69195785012278 4.76191144610481 10.8585120044046 + 11.1775235894353 11.2366502489373 11.2664021904266 + 13.1733777214421 13.2676919835895 -0.199922801200126 + 0.249669303979835 1.40608597844993 1.41848283836617 + 1.59177182287877 4.64722100560983 4.67902108430076 + 5.39727685572399 13.3718343569057 13.4261567105780 + 16.1527861945822 -0.997268553110233 -0.303873114028502 + -0.100797174473351 0.196681419198136 0.207339257720946 + 0.556106008589791 1.45342932140727 1.48748548987725 + 2.77524597668102 3.81436854497711 3.84170795490178 + 3.85547748942829 4.69195785012277 4.76191144610483 + 10.8585120044051 11.1775235894354 11.2366502489372 + 11.2664021904266 13.1733777214421 13.2676919835895 + -0.199922801200131 0.249669303979848 1.40608597844995 + 1.41848283836618 1.59177182287880 4.64722100560983 + 4.67902108430077 5.39727685572405 13.3718343569056 + 13.4261567105780 16.1527861945822 -0.208299564171997 + 0.228601416131520 1.39536637476771 1.41381494814587 + 1.54766227936337 4.61971592219844 4.66704546051805 + 5.33131629925568 13.3246577622719 13.4057332850979 + 16.0837663586628 0.203314995531972 1.47461989060749 + 3.82971483047347 3.85030590723314 4.73545401270348 + 11.2107214803040 11.2552301294844 13.2320914662546 + @CHECKOUT-I, Total execution time (CPU/WALL): 2.36/ 277.59 seconds. +--executable xvtran finished with status 0 in 277.62 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3784630 + PPPH 244450 + PPHH 4256 + PHPH 3272 + PHHH 129 + HHHH 4 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3907971 + PPPH 126417 + PPHH 1164 + PHPH 1164 + PHHH 24 + HHHH 1 + + TOTAL 4036741 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7683687 + PPPH1H 248625 + PPPH2H 124401 + PPHH 4175 + PHPH1P 1144 + PHPH2P 3336 + PHHH1P 43 + PHHH2P 68 + HHHH 2 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815732277808 a.u. + E2(AA) = -0.004355853205 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.059887857317 a.u. + E2(SINGLE) = -0.003448489965 a.u. + E2(TOT) = -0.064243710521 a.u. + Total MP2 energy = -52.883424478294 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 70 46]-0.01029 [ 2 1 101 77]-0.01029 [ 2 1 98 77] 0.01004 +[ 2 1 67 46] 0.01004 [ 2 1 31 9] 0.00580 [ 2 1 66 46]-0.00573 +[ 2 1 97 77]-0.00573 [ 2 1 34 9] 0.00516 [ 2 1 73 46] 0.00472 +[ 2 1 104 77] 0.00472 [ 2 1 31 6]-0.00468 [ 2 1 31 3]-0.00443 +[ 2 1 27 9] 0.00354 [ 2 1 34 6]-0.00351 [ 2 1 28 9] 0.00342 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 984 symmetry allowed elements): 0.0287549643. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 46 46]-0.07169 [ 1 1 77 77]-0.07169 [ 2 1 13 26]-0.02196 +[ 2 1 7 26] 0.02075 [ 2 1 70 46]-0.01990 [ 2 1 101 77]-0.01990 +[ 2 1 98 77] 0.01870 [ 2 1 67 46] 0.01870 [ 2 1 5 26]-0.01159 +[ 2 1 66 46]-0.01039 [ 2 1 97 77]-0.01039 [ 1 1 46 47]-0.01029 +[ 1 1 77 78]-0.01029 [ 2 1 31 8] 0.00990 [ 2 1 19 26] 0.00967 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 4175 symmetry allowed elements): 0.1324512911. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.15/ 63.05 seconds. +--executable xintprc finished with status 0 in 63.10 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.067733901504 a.u. + transposing abij + The total correlation energy is -0.081944003685 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.31395947E-01. + Largest element of DIIS residual : -0.31395947E-01. + transposing abij + The total correlation energy is -0.088000428654 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16497214E-01. + Largest element of DIIS residual : -0.27679420E-02. + transposing abij + The total correlation energy is -0.093391748702 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.13349489E-02. + Largest element of DIIS residual : -0.26990890E-03. + transposing abij + The total correlation energy is -0.093686873881 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.30988435E-03. + Largest element of DIIS residual : -0.92684084E-04. + transposing abij + The total correlation energy is -0.093786697107 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.35706660E-04. + Largest element of DIIS residual : 0.19098071E-04. + transposing abij + The total correlation energy is -0.093775545008 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.84337383E-05. + Largest element of DIIS residual : -0.60649217E-05. + transposing abij + The total correlation energy is -0.093778172112 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.32873997E-05. + Largest element of DIIS residual : -0.22267782E-05. + transposing abij + The total correlation energy is -0.093778575094 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.11219170E-05. + Largest element of DIIS residual : -0.34579208E-06. + transposing abij + The total correlation energy is -0.093778709540 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.38143088E-06. + Largest element of DIIS residual : -0.16010319E-06. + transposing abij + The total correlation energy is -0.093778767901 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.10883137E-06. + Largest element of DIIS residual : -0.32455450E-07. + transposing abij + The total correlation energy is -0.093778790994 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16361643E-07. + Largest element of DIIS residual : -0.78696272E-08. + transposing abij + The total correlation energy is -0.093778799129 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.42393914E-07. + Largest element of DIIS residual : -0.75909959E-08. + transposing abij + The total correlation energy is -0.093778802061 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.60326300E-07. + Largest element of DIIS residual : -0.36821163E-08. + transposing abij + The total correlation energy is -0.093778801983 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.10990092E-06. + Largest element of DIIS residual : -0.44959260E-08. + transposing abij + The total correlation energy is -0.093778803416 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.94978613E-07. + Largest element of DIIS residual : -0.35283286E-08. + transposing abij + The total correlation energy is -0.093778806512 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.42284600E-07. + Largest element of DIIS residual : -0.11356702E-08. + transposing abij + The total correlation energy is -0.093778809854 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.13179221E-07. + Largest element of DIIS residual : -0.20696453E-09. + transposing abij + The total correlation energy is -0.093778809376 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.11532619E-08. + Largest element of DIIS residual : -0.87691056E-10. + transposing abij + The total correlation energy is -0.093778809497 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21249871E-09. + Largest element of DIIS residual : -0.24669756E-10. + transposing abij + The total correlation energy is -0.093778809521 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.82918178E-10. + Largest element of DIIS residual : -0.71699603E-11. + Amplitude equations converged in 20iterations. + The total correlation energy is -0.093778809533 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 3 ] 0.01179 [ 1 6 ] 0.01068 [ 1 13 ] 0.01059 +[ 1 7 ]-0.01021 [ 1 9 ]-0.00877 [ 1 5 ] 0.00576 +[ 1 19 ]-0.00460 [ 1 20 ] 0.00065 [ 2 31 ] 0.00061 +[ 2 27 ] 0.00051 [ 2 28 ] 0.00049 [ 1 25 ] 0.00046 +[ 1 12 ] 0.00039 [ 2 40 ]-0.00033 [ 2 34 ]-0.00031 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 43 symmetry allowed elements): 0.0245548069. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 98 77] 0.01072 [ 2 1 67 46] 0.01072 [ 2 1 70 46]-0.01017 +[ 2 1 101 77]-0.01017 [ 2 1 31 9] 0.00719 [ 2 1 66 46]-0.00634 +[ 2 1 97 77]-0.00634 [ 2 1 34 9] 0.00605 [ 2 1 31 6]-0.00581 +[ 2 1 31 3]-0.00547 [ 2 1 27 9] 0.00451 [ 2 1 28 9] 0.00432 +[ 2 1 73 46] 0.00425 [ 2 1 104 77] 0.00425 [ 2 1 34 6]-0.00415 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 984 symmetry allowed elements): 0.0311323702. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.02006 [ 1 13 ]-0.01998 [ 1 4 ]-0.01108 +[ 1 18 ] 0.00783 [ 1 2 ]-0.00133 [ 1 5 ]-0.00085 +[ 1 24 ]-0.00083 [ 1 16 ]-0.00037 [ 1 8 ] 0.00032 +[ 1 11 ]-0.00019 [ 1 22 ]-0.00013 [ 1 19 ] 0.00008 +[ 1 25 ]-0.00003 [ 1 6 ] 0.00000 [ 1 23 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 24 symmetry allowed elements): 0.0314512105. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 46 46]-0.13804 [ 1 1 77 77]-0.13804 [ 2 1 7 26] 0.02980 +[ 2 1 13 26]-0.02864 [ 2 1 98 77] 0.02627 [ 2 1 67 46] 0.02627 +[ 2 1 70 46]-0.02561 [ 2 1 101 77]-0.02561 [ 1 1 46 47]-0.01856 +[ 1 1 77 78]-0.01856 [ 1 1 47 46]-0.01755 [ 1 1 78 77]-0.01755 +[ 2 1 5 26]-0.01752 [ 2 1 46 70]-0.01603 [ 2 1 77 101]-0.01603 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 4175 symmetry allowed elements): 0.2260974083. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.067733901504 -52.883466179312 DIIS + 1 -0.081944003685 -52.897676281493 DIIS + 2 -0.088000428654 -52.903732706462 DIIS + 3 -0.093391748702 -52.909124026511 DIIS + 4 -0.093686873881 -52.909419151689 DIIS + 5 -0.093786697107 -52.909518974915 DIIS + 6 -0.093775545008 -52.909507822816 DIIS + 7 -0.093778172112 -52.909510449920 DIIS + 8 -0.093778575094 -52.909510852902 DIIS + 9 -0.093778709540 -52.909510987349 DIIS + 10 -0.093778767901 -52.909511045710 DIIS + 11 -0.093778790994 -52.909511068802 DIIS + 12 -0.093778799129 -52.909511076937 DIIS + 13 -0.093778802061 -52.909511079869 DIIS + 14 -0.093778801983 -52.909511079791 DIIS + 15 -0.093778803416 -52.909511081225 DIIS + 16 -0.093778806512 -52.909511084321 DIIS + 17 -0.093778809854 -52.909511087662 DIIS + 18 -0.093778809376 -52.909511087185 DIIS + 19 -0.093778809497 -52.909511087305 DIIS + 20 -0.093778809533 -52.909511087341 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.81573227780843 a.u. + The correlation energy is -0.09377880953293 a.u. + The total energy is -52.90951108734136 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 105.33/ 109.80 seconds. +--executable xvcc finished with status 0 in 109.84 seconds (walltime). + The final electronic energy is -52.909511087341357 a.u. + This computation required 460.01 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt b/N2+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..cf58f45 --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1349 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra99 + Sun 17 Mar 2024 04:22:25 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 18.58 seconds. +--executable xjoda finished with status 0 in 18.62 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 6 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 129200.000000000 2.500000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 19350.0000000000 1.970000000000000E-004 -4.300000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4404.00000000000 1.032000000000000E-003 -2.270000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1248.00000000000 4.325000000000000E-003 -9.580000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 408.000000000000 1.538000000000000E-002 -3.416000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 148.200000000000 4.686700000000000E-002 -1.066700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 58.5000000000000 0.120116000000000 -2.827900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24.5900000000000 0.245695000000000 -6.401999999999999E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 10.8100000000000 0.361379000000000 -0.113932000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.88200000000000 0.287283000000000 -0.146995000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19500000000000 7.017100000000000E-002 -7.251000000000000E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.871500000000000 1.831000000000000E-003 0.366183000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.350400000000000 8.350000000000000E-004 0.547908000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.139700000000000 -6.000000000000000E-006 0.216645000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.180000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 147.000000000000 8.920000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 34.7600000000000 7.082000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.0000000000000 3.281600000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.99500000000000 0.108209000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.58700000000000 0.248094000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.653300000000000 0.374513000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.268600000000000 0.348414000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.106700000000000 0.128340000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 3.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 4.64700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.81300000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.707000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.276000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 9.710000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 2.94200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.20400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.493000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.192000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.51100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.942000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.436000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.76800000000000 1.00000000000000 0.000000000000000E+000 + 0.788000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.05/ 0.05 SECONDS. + @TWOEL-I, 97639 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 823377 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 493823 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1898659 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3313498. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 8.03/ 8.03 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.09/ 8.13 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 8.17 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.044333155677762 0.1068270327D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774732320459293 0.9392764830D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.814913240866780 0.3376551974D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815707980477264 0.4886286680D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815731767954894 0.1399472778D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815732268714719 0.1192617851D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815732277707312 0.1444612233D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815732277807811 0.1827527153D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815732277808472 0.1900214438D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815732277808408 0.1535365255D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815732277808472 0.4260974767D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815732277808507 0.9490843111D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -52.815732277808429 0.2304578750D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1401056613 -466.4059866650 Ag Ag (1) + 2 2 -2.1529928091 -58.5859127868 Ag Ag (1) + 3 27 -1.7557488094 -47.7763540075 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 47 -1.0385531944 -28.2604691539 u B3u (3) + 5 78 -1.0385531944 -28.2604691539 u B1u (5) + 6 3 -0.3986106214 -10.8467464467 Ag Ag (1) + 7 28 -0.3166898655 -8.6175693497 Au B2u (2) + 8 48 -0.3065951652 -8.3428785888 u B3u (3) + 9 79 -0.3065951652 -8.3428785888 u B1u (5) + 10 109 -0.2092763202 -5.6946981858 g B2g (7) + 11 4 -0.2092763202 -5.6946981858 g Ag (1) + 12 98 -0.2070066530 -5.6329374003 g B3g (6) + 13 67 -0.2070066530 -5.6329374003 g B1g (4) + 14 5 -0.2061241236 -5.6089225562 Ag Ag (1) + 15 29 -0.1142925108 -3.1100573299 Au B2u (2) + 16 49 -0.1037071878 -2.8220160475 u B3u (3) + 17 80 -0.1037071878 -2.8220160475 u B1u (5) + 18 6 -0.0497607377 -1.3540585120 Ag Ag (1) + 19 50 0.1963921911 5.3441032085 u B3u (3) + 20 81 0.1963921911 5.3441032085 u B1u (5) + 21 30 0.2018148374 5.4916609155 u B2u (2) + 22 120 0.2018148374 5.4916609155 u Au (8) + 23 82 0.2051157033 5.5814820430 u B1u (5) + 24 51 0.2051157033 5.5814820430 u B3u (3) + 25 31 0.2062238630 5.6116366012 Au B2u (2) + 26 7 0.2191143347 5.9624041701 Ag Ag (1) + 27 68 0.2202611321 5.9936101147 g B1g (4) + 28 99 0.2202611321 5.9936101147 g B3g (6) + 29 110 0.2245472809 6.1102421522 g B2g (7) + 30 8 0.2245472809 6.1102421522 g Ag (1) + 31 32 0.5158344921 14.0365701362 Au B2u (2) + 32 52 0.5467661999 14.8782646948 u B3u (3) + 33 83 0.5467661999 14.8782646948 u B1u (5) + 34 9 1.2689252017 34.5292101700 Ag Ag (1) + 35 10 1.3948518341 37.9558480446 g Ag (1) + 36 111 1.3948518341 37.9558480446 g B2g (7) + 37 69 1.4038245798 38.2000088685 g B1g (4) + 38 100 1.4038245798 38.2000088685 g B3g (6) + 39 11 1.4102491099 38.3748292199 g Ag (1) + 40 112 1.4102491099 38.3748292199 g B2g (7) + 41 70 1.4140944091 38.4794651294 g B1g (4) + 42 101 1.4140944091 38.4794651294 g B3g (6) + 43 12 1.4153733517 38.5142669284 Ag Ag (1) + 44 84 1.4510093544 39.4839718606 u B1u (5) + 45 53 1.4510093544 39.4839718606 u B3u (3) + 46 121 1.4622512614 39.7898797000 u Au (8) + 47 33 1.4622512614 39.7898797000 u B2u (2) + 48 85 1.4690602671 39.9751621654 u B1u (5) + 49 54 1.4690602671 39.9751621654 u B3u (3) + 50 34 1.4713386393 40.0371598246 Au B2u (2) + 51 13 1.5220703583 41.4176400810 Ag Ag (1) + 52 71 1.5252944767 41.5053728032 g B1g (4) + 53 102 1.5252944767 41.5053728032 g B3g (6) + 54 113 1.5377060586 41.8431091169 g B2g (7) + 55 14 1.5377060586 41.8431091169 g Ag (1) + 56 35 2.7348458660 74.4189394001 Au B2u (2) + 57 86 2.7590166036 75.0766586086 u B1u (5) + 58 55 2.7590166036 75.0766586086 u B3u (3) + 59 56 3.8135552955 103.7721152626 u B3u (3) + 60 87 3.8135552955 103.7721152626 u B1u (5) + 61 122 3.8264432823 104.1228152128 Au (8) + 62 36 3.8264432823 104.1228152128 B2u (2) + 63 88 3.8365077435 104.3966831260 u B1u (5) + 64 57 3.8365077435 104.3966831260 u B3u (3) + 65 37 3.8437185201 104.5928983325 u B2u (2) + 66 123 3.8437185201 104.5928983325 u Au (8) + 67 58 3.8480537924 104.7108670902 u B3u (3) + 68 89 3.8480537924 104.7108670902 u B1u (5) + 69 38 3.8495003566 104.7502301011 Au B2u (2) + 70 15 4.6171063846 125.6378520306 g Ag (1) + 71 114 4.6171063846 125.6378520306 g B2g (7) + 72 103 4.6359429002 126.1504196781 g B3g (6) + 73 72 4.6359429002 126.1504196781 g B1g (4) + 74 115 4.6494050648 126.5167437989 g B2g (7) + 75 16 4.6494050648 126.5167437989 g Ag (1) + 76 104 4.6574787722 126.7364405479 g B3g (6) + 77 73 4.6574787722 126.7364405479 g B1g (4) + 78 17 4.6601687579 126.8096387787 Ag Ag (1) + 79 90 4.6856179645 127.5021468970 u B1u (5) + 80 59 4.6856179645 127.5021468970 u B3u (3) + 81 124 4.7044941735 128.0157946591 u Au (8) + 82 39 4.7044941735 128.0157946591 u B2u (2) + 83 60 4.7158786755 128.3255827070 u B3u (3) + 84 91 4.7158786755 128.3255827070 u B1u (5) + 85 40 4.7196831727 128.4291083400 Au B2u (2) + 86 116 5.3183525127 144.7197292803 g B2g (7) + 87 18 5.3183525127 144.7197292803 g Ag (1) + 88 74 5.3213687024 144.8018039737 g B1g (4) + 89 105 5.3213687024 144.8018039737 g B3g (6) + 90 19 5.3224574411 144.8314300600 Ag Ag (1) + 91 20 6.7141708054 182.7018759989 Ag Ag (1) + 92 61 10.8439053883 295.0776670736 u B3u (3) + 93 92 10.8439053883 295.0776670736 u B1u (5) + 94 41 10.8485346174 295.2036348019 Au B2u (2) + 95 62 11.1748658605 304.0835593732 u B3u (3) + 96 93 11.1748658605 304.0835593732 u B1u (5) + 97 42 11.2000470230 304.7687736407 B2u (2) + 98 125 11.2000470230 304.7687736407 Au (8) + 99 94 11.2196897393 305.3032791253 u B1u (5) + 100 63 11.2196897393 305.3032791253 u B3u (3) + 101 126 11.2337511817 305.6859104250 u Au (8) + 102 43 11.2337511817 305.6859104250 u B2u (2) + 103 64 11.2422004755 305.9158273994 u B3u (3) + 104 95 11.2422004755 305.9158273994 u B1u (5) + 105 44 11.2450189838 305.9925229088 Au B2u (2) + 106 96 13.1655322573 358.2523459192 u B1u (5) + 107 65 13.1655322573 358.2523459192 u B3u (3) + 108 45 13.1951952649 359.0595173904 u B2u (2) + 109 127 13.1951952649 359.0595173904 u Au (8) + 110 97 13.2130825119 359.5462541269 u B1u (5) + 111 66 13.2130825119 359.5462541269 u B3u (3) + 112 46 13.2190606498 359.7089275285 Au B2u (2) + 113 117 13.3196362653 362.4457291623 g B2g (7) + 114 21 13.3196362653 362.4457291623 g Ag (1) + 115 106 13.3502842652 363.2797036391 g B3g (6) + 116 75 13.3502842652 363.2797036391 g B1g (4) + 117 118 13.3722212212 363.8766385592 g B2g (7) + 118 22 13.3722212212 363.8766385592 g Ag (1) + 119 107 13.3854007813 364.2352726230 g B3g (6) + 120 76 13.3854007813 364.2352726230 g B1g (4) + 121 23 13.3897967881 364.3548940479 Ag Ag (1) + 122 24 16.0735009028 437.3821956461 g Ag (1) + 123 119 16.0735009028 437.3821956461 g B2g (7) + 124 77 16.0991799835 438.0809589573 g B1g (4) + 125 108 16.0991799835 438.0809589573 g B3g (6) + 126 25 16.1078338214 438.3164418580 Ag Ag (1) + 127 26 44.7765303358 1218.4313342903 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0957460622 -465.1989006071 Ag Ag (1) + 2 2 -1.9910989739 -54.1805575673 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 47 -0.9972685531 -27.1370569514 u B3u (3) + 4 78 -0.9972685531 -27.1370569514 u B1u (5) + 5 27 -0.9153464587 -24.9078434302 Au B2u (2) + 6 3 -0.3918507818 -10.6628018598 Ag Ag (1) + 7 48 -0.3038731140 -8.2688078108 u B3u (3) + 8 79 -0.3038731140 -8.2688078108 u B1u (5) + 9 28 -0.2925378004 -7.9603582467 Au B2u (2) + 10 4 -0.2082995642 -5.6681193027 g Ag (1) + 11 109 -0.2082995642 -5.6681193027 g B2g (7) + 12 98 -0.1999228012 -5.4401759939 g B3g (6) + 13 67 -0.1999228012 -5.4401759939 g B1g (4) + 14 5 -0.1971835880 -5.3656382125 Ag Ag (1) + 15 80 -0.1007971745 -2.7428305602 u B1u (5) + 16 49 -0.1007971745 -2.7428305602 u B3u (3) + 17 29 -0.0886123703 -2.4112651829 Au B2u (2) + 18 6 -0.0401793159 -1.0933347694 Ag Ag (1) + 19 81 0.1966814192 5.3519735055 u B1u (5) + 20 50 0.1966814192 5.3519735055 u B3u (3) + 21 30 0.2033149955 5.5324822944 u B2u (2) + 22 120 0.2033149955 5.5324822944 u Au (8) + 23 82 0.2073392577 5.6419880357 u B1u (5) + 24 51 0.2073392577 5.6419880357 u B3u (3) + 25 31 0.2086911885 5.6787759421 Au B2u (2) + 26 110 0.2286014161 6.2205607801 g B2g (7) + 27 7 0.2286014161 6.2205607801 g Ag (1) + 28 68 0.2496693040 6.7938471538 g B1g (4) + 29 99 0.2496693040 6.7938471538 g B3g (6) + 30 8 0.2565977506 6.9823797724 Ag Ag (1) + 31 83 0.5561060086 15.1324138108 u B1u (5) + 32 52 0.5561060086 15.1324138108 u B3u (3) + 33 32 0.5931140696 16.1394543472 Au B2u (2) + 34 9 1.2995194617 35.3617223074 Ag Ag (1) + 35 10 1.3953663748 37.9698494073 g Ag (1) + 36 111 1.3953663748 37.9698494073 g B2g (7) + 37 69 1.4060859784 38.2615446530 g B1g (4) + 38 100 1.4060859784 38.2615446530 g B3g (6) + 39 11 1.4138149481 38.4718606106 g Ag (1) + 40 112 1.4138149481 38.4718606106 g B2g (7) + 41 70 1.4184828384 38.5988803611 g B1g (4) + 42 101 1.4184828384 38.5988803611 g B3g (6) + 43 12 1.4200441423 38.6413656000 Ag Ag (1) + 44 53 1.4534293214 39.5498225096 u B3u (3) + 45 84 1.4534293214 39.5498225096 u B1u (5) + 46 121 1.4746198906 40.1264472126 u Au (8) + 47 33 1.4746198906 40.1264472126 u B2u (2) + 48 85 1.4874854899 40.4765379670 u B1u (5) + 49 54 1.4874854899 40.4765379670 u B3u (3) + 50 34 1.4918075112 40.5941461463 Au B2u (2) + 51 13 1.5476622794 42.1140316575 g Ag (1) + 52 113 1.5476622794 42.1140316575 g B2g (7) + 53 71 1.5917718229 43.3143133577 g B1g (4) + 54 102 1.5917718229 43.3143133577 g B3g (6) + 55 14 1.6065032125 43.7151748498 Ag Ag (1) + 56 86 2.7752459767 75.5182823008 u B1u (5) + 57 55 2.7752459767 75.5182823008 u B3u (3) + 58 35 2.8446404494 77.4066019043 Au B2u (2) + 59 56 3.8143685450 103.7942449063 u B3u (3) + 60 87 3.8143685450 103.7942449063 u B1u (5) + 61 122 3.8297148305 104.2118385647 Au (8) + 62 36 3.8297148305 104.2118385647 B2u (2) + 63 88 3.8417079549 104.5381880717 u B1u (5) + 64 57 3.8417079549 104.5381880717 u B3u (3) + 65 123 3.8503059072 104.7721502490 u Au (8) + 66 37 3.8503059072 104.7721502490 u B2u (2) + 67 58 3.8554774894 104.9128761549 u B3u (3) + 68 89 3.8554774894 104.9128761549 u B1u (5) + 69 38 3.8572035091 104.9598435387 Au B2u (2) + 70 15 4.6197159222 125.7088611580 g Ag (1) + 71 114 4.6197159222 125.7088611580 g B2g (7) + 72 103 4.6472210056 126.4573125282 g B3g (6) + 73 72 4.6472210056 126.4573125282 g B1g (4) + 74 115 4.6670454605 126.9967633714 g B2g (7) + 75 16 4.6670454605 126.9967633714 g Ag (1) + 76 73 4.6790210843 127.3226366616 g B1g (4) + 77 104 4.6790210843 127.3226366616 g B3g (6) + 78 17 4.6830272554 127.4316501191 Ag Ag (1) + 79 90 4.6919578501 127.6746639563 u B1u (5) + 80 59 4.6919578501 127.6746639563 u B3u (3) + 81 124 4.7354540127 128.8582547127 u Au (8) + 82 39 4.7354540127 128.8582547127 u B2u (2) + 83 60 4.7619114461 129.5781980768 u B3u (3) + 84 91 4.7619114461 129.5781980768 u B1u (5) + 85 40 4.7708003533 129.8200775375 Au B2u (2) + 86 18 5.3313162993 145.0724918457 g Ag (1) + 87 116 5.3313162993 145.0724918457 g B2g (7) + 88 74 5.3972768557 146.8673698371 g B1g (4) + 89 105 5.3972768557 146.8673698371 g B3g (6) + 90 19 5.4197471178 147.4788167548 Ag Ag (1) + 91 20 6.7530710032 183.7604041948 Ag Ag (1) + 92 61 10.8585120044 295.4751333054 u B3u (3) + 93 92 10.8585120044 295.4751333054 u B1u (5) + 94 41 10.9347591154 297.5499226756 Au B2u (2) + 95 62 11.1775235894 304.1558798547 u B3u (3) + 96 93 11.1775235894 304.1558798547 u B1u (5) + 97 42 11.2107214803 305.0592403912 B2u (2) + 98 125 11.2107214803 305.0592403912 Au (8) + 99 94 11.2366502489 305.7647980555 u B1u (5) + 100 63 11.2366502489 305.7647980555 u B3u (3) + 101 126 11.2552301295 306.2703823086 u Au (8) + 102 43 11.2552301295 306.2703823086 u B2u (2) + 103 64 11.2664021904 306.5743895423 u B3u (3) + 104 95 11.2664021904 306.5743895423 u B1u (5) + 105 44 11.2701302738 306.6758358476 Au B2u (2) + 106 65 13.1733777214 358.4658318512 u B3u (3) + 107 96 13.1733777214 358.4658318512 u B1u (5) + 108 45 13.2320914663 360.0635140721 u B2u (2) + 109 127 13.2320914663 360.0635140721 u Au (8) + 110 97 13.2676919836 361.0322533986 u B1u (5) + 111 66 13.2676919836 361.0322533986 u B3u (3) + 112 46 13.2796298958 361.3571005054 Au B2u (2) + 113 117 13.3246577623 362.5823710430 g B2g (7) + 114 21 13.3246577623 362.5823710430 g Ag (1) + 115 106 13.3718343569 363.8661114471 g B3g (6) + 116 75 13.3718343569 363.8661114471 g B1g (4) + 117 118 13.4057332851 364.7885481789 g B2g (7) + 118 22 13.4057332851 364.7885481789 g Ag (1) + 119 107 13.4261567106 365.3442978400 g B3g (6) + 120 76 13.4261567106 365.3442978400 g B1g (4) + 121 23 13.4329789004 365.5299390634 Ag Ag (1) + 122 24 16.0837663587 437.6615329016 g Ag (1) + 123 119 16.0837663587 437.6615329016 g B2g (7) + 124 108 16.1527861946 439.5396581190 g B3g (6) + 125 77 16.1527861946 439.5396581190 g B1g (4) + 126 25 16.1761759297 440.1761251681 Ag Ag (1) + 127 26 44.7930874662 1218.8818767123 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.18/ 0.99 seconds. +--executable xvscf finished with status 0 in 1.02 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97639 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 493823 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 823377 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041621 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1898659 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287665 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1529928 1 64 13.1655323 3 + 2 -1.7557488 2 65 13.2130825 3 + 3 -0.3986106 1 66 -0.2070067 4 + 4 -0.2092763 1 67 0.2202611 4 + 5 -0.2061241 1 68 1.4038246 4 + 6 -0.0497607 1 69 1.4140944 4 + 7 0.2191143 1 70 1.5252945 4 + 8 0.2245473 1 71 4.6359429 4 + 9 1.2689252 1 72 4.6574788 4 + 10 1.3948518 1 73 5.3213687 4 + 11 1.4102491 1 74 13.3502843 4 + 12 1.4153734 1 75 13.3854008 4 + 13 1.5220704 1 76 16.0991800 4 + 14 1.5377061 1 77 -1.0385532 5 + 15 4.6171064 1 78 -0.3065952 5 + 16 4.6494051 1 79 -0.1037072 5 + 17 4.6601688 1 80 0.1963922 5 + 18 5.3183525 1 81 0.2051157 5 + 19 5.3224574 1 82 0.5467662 5 + 20 6.7141708 1 83 1.4510094 5 + 21 13.3196363 1 84 1.4690603 5 + 22 13.3722212 1 85 2.7590166 5 + 23 13.3897968 1 86 3.8135553 5 + 24 16.0735009 1 87 3.8365077 5 + 25 16.1078338 1 88 3.8480538 5 + 26 44.7765303 1 89 4.6856180 5 + 27 -0.3166899 2 90 4.7158787 5 + 28 -0.1142925 2 91 10.8439054 5 + 29 0.2018148 2 92 11.1748659 5 + 30 0.2062239 2 93 11.2196897 5 + 31 0.5158345 2 94 11.2422005 5 + 32 1.4622513 2 95 13.1655323 5 + 33 1.4713386 2 96 13.2130825 5 + 34 2.7348459 2 97 -0.2070067 6 + 35 3.8264433 2 98 0.2202611 6 + 36 3.8437185 2 99 1.4038246 6 + 37 3.8495004 2 100 1.4140944 6 + 38 4.7044942 2 101 1.5252945 6 + 39 4.7196832 2 102 4.6359429 6 + 40 10.8485346 2 103 4.6574788 6 + 41 11.2000470 2 104 5.3213687 6 + 42 11.2337512 2 105 13.3502843 6 + 43 11.2450190 2 106 13.3854008 6 + 44 13.1951953 2 107 16.0991800 6 + 45 13.2190606 2 108 -0.2092763 7 + 46 -1.0385532 3 109 0.2245473 7 + 47 -0.3065952 3 110 1.3948518 7 + 48 -0.1037072 3 111 1.4102491 7 + 49 0.1963922 3 112 1.5377061 7 + 50 0.2051157 3 113 4.6171064 7 + 51 0.5467662 3 114 4.6494051 7 + 52 1.4510094 3 115 5.3183525 7 + 53 1.4690603 3 116 13.3196363 7 + 54 2.7590166 3 117 13.3722212 7 + 55 3.8135553 3 118 16.0735009 7 + 56 3.8365077 3 119 0.2018148 8 + 57 3.8480538 3 120 1.4622513 8 + 58 4.6856180 3 121 3.8264433 8 + 59 4.7158787 3 122 3.8437185 8 + 60 10.8439054 3 123 4.7044942 8 + 61 11.1748659 3 124 11.2000470 8 + 62 11.2196897 3 125 11.2337512 8 + 63 11.2422005 3 126 13.1951953 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9910990 1 64 13.1733777 3 + 2 -0.3918508 1 65 13.2676920 3 + 3 -0.2082996 1 66 -0.1999228 4 + 4 -0.1971836 1 67 0.2496693 4 + 5 -0.0401793 1 68 1.4060860 4 + 6 0.2286014 1 69 1.4184828 4 + 7 0.2565978 1 70 1.5917718 4 + 8 1.2995195 1 71 4.6472210 4 + 9 1.3953664 1 72 4.6790211 4 + 10 1.4138149 1 73 5.3972769 4 + 11 1.4200441 1 74 13.3718344 4 + 12 1.5476623 1 75 13.4261567 4 + 13 1.6065032 1 76 16.1527862 4 + 14 4.6197159 1 77 -0.9972686 5 + 15 4.6670455 1 78 -0.3038731 5 + 16 4.6830273 1 79 -0.1007972 5 + 17 5.3313163 1 80 0.1966814 5 + 18 5.4197471 1 81 0.2073393 5 + 19 6.7530710 1 82 0.5561060 5 + 20 13.3246578 1 83 1.4534293 5 + 21 13.4057333 1 84 1.4874855 5 + 22 13.4329789 1 85 2.7752460 5 + 23 16.0837664 1 86 3.8143685 5 + 24 16.1761759 1 87 3.8417080 5 + 25 44.7930875 1 88 3.8554775 5 + 26 -0.9153465 2 89 4.6919579 5 + 27 -0.2925378 2 90 4.7619114 5 + 28 -0.0886124 2 91 10.8585120 5 + 29 0.2033150 2 92 11.1775236 5 + 30 0.2086912 2 93 11.2366502 5 + 31 0.5931141 2 94 11.2664022 5 + 32 1.4746199 2 95 13.1733777 5 + 33 1.4918075 2 96 13.2676920 5 + 34 2.8446404 2 97 -0.1999228 6 + 35 3.8297148 2 98 0.2496693 6 + 36 3.8503059 2 99 1.4060860 6 + 37 3.8572035 2 100 1.4184828 6 + 38 4.7354540 2 101 1.5917718 6 + 39 4.7708004 2 102 4.6472210 6 + 40 10.9347591 2 103 4.6790211 6 + 41 11.2107215 2 104 5.3972769 6 + 42 11.2552301 2 105 13.3718344 6 + 43 11.2701303 2 106 13.4261567 6 + 44 13.2320915 2 107 16.1527862 6 + 45 13.2796299 2 108 -0.2082996 7 + 46 -0.9972686 3 109 0.2286014 7 + 47 -0.3038731 3 110 1.3953664 7 + 48 -0.1007972 3 111 1.4138149 7 + 49 0.1966814 3 112 1.5476623 7 + 50 0.2073393 3 113 4.6197159 7 + 51 0.5561060 3 114 4.6670455 7 + 52 1.4534293 3 115 5.3313163 7 + 53 1.4874855 3 116 13.3246578 7 + 54 2.7752460 3 117 13.4057333 7 + 55 3.8143685 3 118 16.0837664 7 + 56 3.8417080 3 119 0.2033150 8 + 57 3.8554775 3 120 1.4746199 8 + 58 4.6919579 3 121 3.8297148 8 + 59 4.7619114 3 122 3.8503059 8 + 60 10.8585120 3 123 4.7354540 8 + 61 11.1775236 3 124 11.2107215 8 + 62 11.2366502 3 125 11.2552301 8 + 63 11.2664022 3 126 13.2320915 8 +------------------------------------------------------------------------ + -2.15299280913283 -1.75574880943187 -0.398610621417435 + -0.209276320210574 -0.206124123633033 -4.976073770690320E-002 + 0.219114334704912 0.224547280907352 1.26892520172200 + 1.39485183412491 1.41024910993418 1.41537335174298 + 1.52207035828392 1.53770605859562 4.61710638462532 + 4.64940506475482 4.66016875785485 5.31835251273368 + 5.32245744110285 6.71417080540417 13.3196362652502 + 13.3722212211807 13.3897967880557 16.0735009027921 + 16.1078338214142 44.7765303358405 -0.316689865525591 + -0.114292510753517 0.201814837370190 0.206223862958637 + 0.515834492126908 1.46225126136172 1.47133863927671 + 2.73484586601886 3.82644328229309 3.84371852011242 + 3.84950035657123 4.70449417353494 4.71968317273998 + 10.8485346173880 11.2000470229922 11.2337511816825 + 11.2450189838142 13.1951952648765 13.2190606497626 + -1.03855319439133 -0.306595165199284 -0.103707187761461 + 0.196392191089030 0.205115703267432 0.546766199868631 + 1.45100935443879 1.46906026708513 2.75901660364025 + 3.81355529548876 3.83650774352031 3.84805379244987 + 4.68561796446419 4.71587867550444 10.8439053882725 + 11.1748658604823 11.2196897393061 11.2422004755348 + 13.1655322573258 13.2130825118898 -0.207006652967597 + 0.220261132137505 1.40382457984313 1.41409440908299 + 1.52529447669357 4.63594290020991 4.65747877220846 + 5.32136870239741 13.3502842651926 13.3854007813143 + 16.0991799835250 -1.03855319439131 -0.306595165199277 + -0.103707187761460 0.196392191089033 0.205115703267431 + 0.546766199868639 1.45100935443879 1.46906026708512 + 2.75901660364006 3.81355529548878 3.83650774352029 + 3.84805379244989 4.68561796446417 4.71587867550447 + 10.8439053882737 11.1748658604824 11.2196897393060 + 11.2422004755348 13.1655322573258 13.2130825118897 + -0.207006652967604 0.220261132137515 1.40382457984314 + 1.41409440908300 1.52529447669361 4.63594290020991 + 4.65747877220846 5.32136870239749 13.3502842651925 + 13.3854007813143 16.0991799835250 -0.209276320210576 + 0.224547280907339 1.39485183412493 1.41024910993418 + 1.53770605859560 4.61710638462535 4.64940506475480 + 5.31835251273366 13.3196362652501 13.3722212211805 + 16.0735009027922 0.201814837370194 1.46225126136170 + 3.82644328229307 3.84371852011242 4.70449417353491 + 11.2000470229923 11.2337511816825 13.1951952648765 + -1.99109897394448 -0.391850781824206 -0.208299564171998 + -0.197183587972520 -4.017931589045075E-002 0.228601416131521 + 0.256597750646645 1.29951946167320 1.39536637476769 + 1.41381494814585 1.42004414226009 1.54766227936337 + 1.60650321254174 4.61971592219841 4.66704546051807 + 4.68302725539264 5.33131629925568 5.41974711784700 + 6.75307100317265 13.3246577622720 13.4057332850981 + 13.4329789004194 16.0837663586627 16.1761759296705 + 44.7930874661932 -0.915346458652538 -0.292537800437833 + -8.861237032581679E-002 0.203314995531972 0.208691188486093 + 0.593114069578280 1.47461989060750 1.49180751120184 + 2.84464044942075 3.82971483047348 3.85030590723315 + 3.85720350912750 4.73545401270351 4.77080035326354 + 10.9347591153911 11.2107214803040 11.2552301294845 + 11.2701302737728 13.2320914662545 13.2796298958258 + -0.997268553110255 -0.303873114028509 -0.100797174473338 + 0.196681419198136 0.207339257720953 0.556106008589795 + 1.45342932140727 1.48748548987726 2.77524597668112 + 3.81436854497709 3.84170795490181 3.85547748942827 + 4.69195785012278 4.76191144610481 10.8585120044046 + 11.1775235894353 11.2366502489373 11.2664021904266 + 13.1733777214421 13.2676919835895 -0.199922801200126 + 0.249669303979835 1.40608597844993 1.41848283836617 + 1.59177182287877 4.64722100560983 4.67902108430076 + 5.39727685572399 13.3718343569057 13.4261567105780 + 16.1527861945822 -0.997268553110233 -0.303873114028502 + -0.100797174473351 0.196681419198136 0.207339257720946 + 0.556106008589791 1.45342932140727 1.48748548987725 + 2.77524597668102 3.81436854497711 3.84170795490178 + 3.85547748942829 4.69195785012277 4.76191144610483 + 10.8585120044051 11.1775235894354 11.2366502489372 + 11.2664021904266 13.1733777214421 13.2676919835895 + -0.199922801200131 0.249669303979848 1.40608597844995 + 1.41848283836618 1.59177182287880 4.64722100560983 + 4.67902108430077 5.39727685572405 13.3718343569056 + 13.4261567105780 16.1527861945822 -0.208299564171997 + 0.228601416131520 1.39536637476771 1.41381494814587 + 1.54766227936337 4.61971592219844 4.66704546051805 + 5.33131629925568 13.3246577622719 13.4057332850979 + 16.0837663586628 0.203314995531972 1.47461989060749 + 3.82971483047347 3.85030590723314 4.73545401270348 + 11.2107214803040 11.2552301294844 13.2320914662546 + @CHECKOUT-I, Total execution time (CPU/WALL): 14.09/ 206.22 seconds. +--executable xvtran finished with status 0 in 206.26 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3784630 + PPPH 244450 + PPHH 4256 + PHPH 3272 + PHHH 129 + HHHH 4 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3907971 + PPPH 126417 + PPHH 1164 + PHPH 1164 + PHHH 24 + HHHH 1 + + TOTAL 4036741 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7683687 + PPPH1H 248625 + PPPH2H 124401 + PPHH 4175 + PHPH1P 1144 + PHPH2P 3336 + PHHH1P 43 + PHHH2P 68 + HHHH 2 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815732277808 a.u. + E2(AA) = -0.004355853205 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.059887857317 a.u. + E2(SINGLE) = -0.003448489965 a.u. + E2(TOT) = -0.064243710521 a.u. + Total MP2 energy = -52.883424478294 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 70 46]-0.01029 [ 2 1 101 77]-0.01029 [ 2 1 98 77] 0.01004 +[ 2 1 67 46] 0.01004 [ 2 1 31 9] 0.00580 [ 2 1 66 46]-0.00573 +[ 2 1 97 77]-0.00573 [ 2 1 34 9] 0.00516 [ 2 1 73 46] 0.00472 +[ 2 1 104 77] 0.00472 [ 2 1 31 6]-0.00468 [ 2 1 31 3]-0.00443 +[ 2 1 27 9] 0.00354 [ 2 1 34 6]-0.00351 [ 2 1 28 9] 0.00342 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 984 symmetry allowed elements): 0.0287549643. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 46 46]-0.07169 [ 1 1 77 77]-0.07169 [ 2 1 13 26]-0.02196 +[ 2 1 7 26] 0.02075 [ 2 1 70 46]-0.01990 [ 2 1 101 77]-0.01990 +[ 2 1 98 77] 0.01870 [ 2 1 67 46] 0.01870 [ 2 1 5 26]-0.01159 +[ 2 1 66 46]-0.01039 [ 2 1 97 77]-0.01039 [ 1 1 46 47]-0.01029 +[ 1 1 77 78]-0.01029 [ 2 1 31 8] 0.00990 [ 2 1 19 26] 0.00967 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 4175 symmetry allowed elements): 0.1324512911. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.75/ 38.33 seconds. +--executable xintprc finished with status 0 in 38.37 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.067733901504 a.u. + The total correlation energy is -0.081341913926 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.30550311E-01. + Largest element of DIIS residual : -0.30550311E-01. + The total correlation energy is -0.087029911092 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15791514E-01. + Largest element of DIIS residual : -0.26248590E-02. + The total correlation energy is -0.091956474885 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.13268510E-02. + Largest element of DIIS residual : -0.23885739E-03. + The total correlation energy is -0.092231624683 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.21637232E-03. + Largest element of DIIS residual : -0.76957248E-04. + The total correlation energy is -0.092285945053 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.31439649E-04. + Largest element of DIIS residual : 0.17921127E-04. + The total correlation energy is -0.092274379545 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.79840615E-05. + Largest element of DIIS residual : 0.40246432E-05. + The total correlation energy is -0.092275063177 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.18054783E-05. + Largest element of DIIS residual : 0.70628911E-06. + The total correlation energy is -0.092274960939 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.34537229E-06. + Largest element of DIIS residual : 0.11953380E-06. + The total correlation energy is -0.092274944655 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.53484548E-07. + Largest element of DIIS residual : 0.23573109E-07. + The total correlation energy is -0.092274935975 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.89027009E-08. + Largest element of DIIS residual : -0.62222947E-08. + The total correlation energy is -0.092274935010 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.25296343E-08. + Largest element of DIIS residual : -0.13696487E-08. + The total correlation energy is -0.092274935214 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.61698674E-09. + Largest element of DIIS residual : 0.24603657E-09. + The total correlation energy is -0.092274935387 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.96422634E-10. + Largest element of DIIS residual : -0.79041961E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.092274935406 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 3 ] 0.01160 [ 1 6 ] 0.01053 [ 1 13 ] 0.01044 +[ 1 7 ]-0.00993 [ 1 9 ]-0.00867 [ 1 5 ] 0.00556 +[ 1 19 ]-0.00459 [ 2 31 ] 0.00093 [ 2 27 ] 0.00086 +[ 2 28 ] 0.00078 [ 1 20 ] 0.00064 [ 1 25 ] 0.00046 +[ 1 12 ] 0.00038 [ 2 40 ]-0.00033 [ 2 34 ]-0.00019 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 43 symmetry allowed elements): 0.0241479322. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 98 77] 0.00997 [ 2 1 67 46] 0.00997 [ 2 1 70 46]-0.00956 +[ 2 1 101 77]-0.00956 [ 2 1 31 9] 0.00700 [ 2 1 34 9] 0.00595 +[ 2 1 66 46]-0.00586 [ 2 1 97 77]-0.00586 [ 2 1 31 6]-0.00565 +[ 2 1 31 3]-0.00533 [ 2 1 27 9] 0.00437 [ 2 1 28 9] 0.00419 +[ 2 1 34 6]-0.00408 [ 2 1 73 46] 0.00406 [ 2 1 104 77] 0.00406 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 984 symmetry allowed elements): 0.0295693088. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.02005 [ 1 13 ]-0.01995 [ 1 4 ]-0.01108 +[ 1 18 ] 0.00781 [ 1 2 ]-0.00139 [ 1 5 ]-0.00091 +[ 1 24 ]-0.00082 [ 1 16 ]-0.00037 [ 1 8 ] 0.00037 +[ 1 11 ]-0.00019 [ 1 22 ]-0.00013 [ 1 19 ] 0.00007 +[ 1 25 ]-0.00003 [ 1 6 ] 0.00000 [ 1 23 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 24 symmetry allowed elements): 0.0314245098. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 46 46]-0.13517 [ 1 1 77 77]-0.13517 [ 2 1 7 26] 0.02923 +[ 2 1 13 26]-0.02829 [ 2 1 98 77] 0.02572 [ 2 1 67 46] 0.02572 +[ 2 1 70 46]-0.02522 [ 2 1 101 77]-0.02522 [ 1 1 46 47]-0.01819 +[ 1 1 77 78]-0.01819 [ 1 1 47 46]-0.01725 [ 1 1 78 77]-0.01725 +[ 2 1 5 26]-0.01711 [ 2 1 46 70]-0.01620 [ 2 1 77 101]-0.01620 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 4175 symmetry allowed elements): 0.2218297797. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.067733901504 -52.883466179312 DIIS + 1 -0.081341913926 -52.897074191734 DIIS + 2 -0.087029911092 -52.902762188900 DIIS + 3 -0.091956474885 -52.907688752694 DIIS + 4 -0.092231624683 -52.907963902491 DIIS + 5 -0.092285945053 -52.908018222861 DIIS + 6 -0.092274379545 -52.908006657353 DIIS + 7 -0.092275063177 -52.908007340985 DIIS + 8 -0.092274960939 -52.908007238748 DIIS + 9 -0.092274944655 -52.908007222464 DIIS + 10 -0.092274935975 -52.908007213784 DIIS + 11 -0.092274935010 -52.908007212819 DIIS + 12 -0.092274935214 -52.908007213022 DIIS + 13 -0.092274935406 -52.908007213214 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028179333631 + @TRPS2-I, E4ST B 0.000003352980588 + E(CCSD) = -52.908007213214 + E(CCSD(T)) = -52.909297853956 + @CHECKOUT-I, Total execution time (CPU/WALL): 3.19/ 1.08 seconds. +--executable xvcc finished with status 0 in 1.11 seconds (walltime). + The final electronic energy is -52.909297853955515 a.u. + This computation required 273.67 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt b/N2+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..bd328fa --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt @@ -0,0 +1,1666 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1118 + Fri Mar 22 21:56:21 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 1.64 seconds. +--executable xjoda finished with status 0 in 2.02 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482600000000 -0.105965400000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988400000000000E-002 0.134667300000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246600000000000E-003 0.433940000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040100000000000E-003 0.452949000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265000000000000E-004 0.134021600000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264700000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936500000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947920000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.15/ 0.15 SECONDS. + @TWOEL-I, 480616 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112139 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362312 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108732 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063799. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 66.56/ 66.71 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 66.73/ 67.16 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 67.23 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.037317811707361 0.1074440621D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774706764697235 0.9493266174D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.815014615278336 0.3557492564D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815809394962848 0.4986222146D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815833676917713 0.1429884508D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815834205155596 0.1352901075D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815834212834950 0.1278163125D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815834212958563 0.2542912958D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815834212960397 0.3766985830D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815834212960389 0.1957914945D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815834212960375 0.5599737243D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815834212960304 0.8903076609D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -52.815834212960283 0.1168851682D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.815834212960262 0.1227989932D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1399616904 -466.4020690178 Ag Ag (1) + 2 2 -2.1529752169 -58.5854340791 Ag Ag (1) + 3 41 -1.7557394572 -47.7760995194 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 113 -1.0385015615 -28.2590641525 u B1u (5) + 5 67 -1.0385015615 -28.2590641525 u B3u (3) + 6 3 -0.3987135595 -10.8495475347 Ag Ag (1) + 7 42 -0.3168494364 -8.6219114952 Au B2u (2) + 8 114 -0.3067334111 -8.3466404512 u B1u (5) + 9 68 -0.3067334111 -8.3466404512 u B3u (3) + 10 4 -0.2156067979 -5.8669592420 g Ag (1) + 11 159 -0.2156067979 -5.8669592420 g B2g (7) + 12 93 -0.2133728038 -5.8061691720 g B1g (4) + 13 139 -0.2133728038 -5.8061691720 g B3g (6) + 14 5 -0.2125212926 -5.7829983740 Ag Ag (1) + 15 43 -0.1383059701 -3.7634967791 Au B2u (2) + 16 69 -0.1310659862 -3.5664868006 u B3u (3) + 17 115 -0.1310659862 -3.5664868006 u B1u (5) + 18 6 -0.1025388667 -2.7902244153 Ag Ag (1) + 19 116 0.0930211226 2.5312334318 u B1u (5) + 20 70 0.0930211226 2.5312334318 u B3u (3) + 21 44 0.0971650141 2.6439944524 u B2u (2) + 22 179 0.0971650141 2.6439944524 u Au (8) + 23 117 0.0996816547 2.7124757232 u B1u (5) + 24 71 0.0996816547 2.7124757232 u B3u (3) + 25 45 0.1005264488 2.7354637412 Au B2u (2) + 26 7 0.1414822519 3.8499277998 Ag Ag (1) + 27 94 0.1421841972 3.8690287038 g B1g (4) + 28 140 0.1421841972 3.8690287038 g B3g (6) + 29 160 0.1448154207 3.9406279347 g B2g (7) + 30 8 0.1448154207 3.9406279347 g Ag (1) + 31 46 0.2585115235 7.0344561793 Au B2u (2) + 32 72 0.2807796778 7.6404034647 u B3u (3) + 33 118 0.2807796778 7.6404034647 u B1u (5) + 34 9 0.7529330662 20.4883503383 Ag Ag (1) + 35 10 0.9579825550 26.0680305958 g Ag (1) + 36 161 0.9579825550 26.0680305958 g B2g (7) + 37 141 0.9645422582 26.2465291925 g B3g (6) + 38 95 0.9645422582 26.2465291925 g B1g (4) + 39 11 0.9692482640 26.3745861220 g Ag (1) + 40 162 0.9692482640 26.3745861220 g B2g (7) + 41 142 0.9720741664 26.4514828348 g B3g (6) + 42 96 0.9720741664 26.4514828348 g B1g (4) + 43 12 0.9730159534 26.4771101636 Ag Ag (1) + 44 119 1.0356388150 28.1811648596 u B1u (5) + 45 73 1.0356388150 28.1811648596 u B3u (3) + 46 180 1.0449808995 28.4353759007 u Au (8) + 47 47 1.0449808995 28.4353759007 u B2u (2) + 48 74 1.0506075955 28.5884860832 u B3u (3) + 49 120 1.0506075955 28.5884860832 u B1u (5) + 50 48 1.0524888458 28.6396775060 Au B2u (2) + 51 13 1.1236864395 30.5770625264 Ag Ag (1) + 52 143 1.1266683912 30.6582055589 g B3g (6) + 53 97 1.1266683912 30.6582055589 g B1g (4) + 54 14 1.1368574490 30.9354639157 g Ag (1) + 55 163 1.1368574490 30.9354639157 g B2g (7) + 56 49 1.5433658560 41.9971200345 Au B2u (2) + 57 75 1.5695129840 42.7086195586 u B3u (3) + 58 121 1.5695129840 42.7086195586 u B1u (5) + 59 122 2.6432742317 71.9271485513 u B1u (5) + 60 76 2.6432742317 71.9271485513 u B3u (3) + 61 50 2.6523337869 72.1736715793 B2u (2) + 62 181 2.6523337869 72.1736715793 Au (8) + 63 123 2.6594107793 72.3662463342 u B1u (5) + 64 77 2.6594107793 72.3662463342 u B3u (3) + 65 51 2.6644824057 72.5042523047 u B2u (2) + 66 182 2.6644824057 72.5042523047 u Au (8) + 67 124 2.6675320930 72.5872385150 u B1u (5) + 68 78 2.6675320930 72.5872385150 u B3u (3) + 69 52 2.6685497799 72.6149311823 Au B2u (2) + 70 125 3.2294019838 87.8764955337 u B1u (5) + 71 79 3.2294019838 87.8764955337 u B3u (3) + 72 53 3.2444780142 88.2867351760 u B2u (2) + 73 183 3.2444780142 88.2867351760 u Au (8) + 74 126 3.2535375631 88.5332580361 u B1u (5) + 75 80 3.2535375631 88.5332580361 u B3u (3) + 76 54 3.2565607186 88.6155222794 Au B2u (2) + 77 15 3.4026573871 92.5910147393 g Ag (1) + 78 164 3.4026573871 92.5910147393 g B2g (7) + 79 98 3.4178113959 93.0033762817 g B1g (4) + 80 144 3.4178113959 93.0033762817 g B3g (6) + 81 16 3.4285873735 93.2966055416 g Ag (1) + 82 165 3.4285873735 93.2966055416 g B2g (7) + 83 99 3.4350152294 93.4715163916 g B1g (4) + 84 145 3.4350152294 93.4715163916 g B3g (6) + 85 17 3.4371487655 93.5295728598 Ag Ag (1) + 86 18 3.6500967921 99.3241832579 Ag Ag (1) + 87 146 3.6670628151 99.7858522138 g B3g (6) + 88 100 3.6670628151 99.7858522138 g B1g (4) + 89 166 3.6690098574 99.8388339287 g B2g (7) + 90 19 3.6690098574 99.8388339287 g Ag (1) + 91 20 3.6730564681 99.9489478034 Ag Ag (1) + 92 55 5.0499202539 137.4153161674 Au B2u (2) + 93 81 5.0510961704 137.4473144836 u B3u (3) + 94 127 5.0510961704 137.4473144836 u B1u (5) + 95 21 6.2381959110 169.7499406578 XXXX XXXX (1) + 96 167 6.2381959110 169.7499406578 XXXX XXXX (7) + 97 147 6.2513182075 170.1070164988 XXXX XXXX (6) + 98 101 6.2513182075 170.1070164988 XXXX XXXX (4) + 99 22 6.2620916577 170.4001769840 g Ag (1) + 100 168 6.2620916577 170.4001769840 g B2g (7) + 101 148 6.2704942624 170.6288234805 g B3g (6) + 102 102 6.2704942624 170.6288234805 g B1g (4) + 103 23 6.2765086725 170.7924839005 g Ag (1) + 104 169 6.2765086725 170.7924839005 g B2g (7) + 105 149 6.2801223651 170.8908174760 g B3g (6) + 106 103 6.2801223651 170.8908174760 g B1g (4) + 107 24 6.2813277731 170.9236182951 Ag Ag (1) + 108 128 7.2962017148 198.5397422261 u B1u (5) + 109 82 7.2962017148 198.5397422261 u B3u (3) + 110 56 7.3153013388 199.0594694165 B2u (2) + 111 184 7.3153013388 199.0594694165 Au (8) + 112 83 7.3302107709 199.4651756898 u B3u (3) + 113 129 7.3302107709 199.4651756898 u B1u (5) + 114 57 7.3408895156 199.7557591074 u B2u (2) + 115 185 7.3408895156 199.7557591074 u Au (8) + 116 130 7.3473084597 199.9304274546 u B1u (5) + 117 84 7.3473084597 199.9304274546 u B3u (3) + 118 58 7.3494500609 199.9887033860 Au B2u (2) + 119 85 8.1414468588 221.5400319051 u B3u (3) + 120 131 8.1414468588 221.5400319051 u B1u (5) + 121 186 8.1668965913 222.2325543334 u Au (8) + 122 59 8.1668965913 222.2325543334 u B2u (2) + 123 132 8.1822137389 222.6493551089 u B1u (5) + 124 86 8.1822137389 222.6493551089 u B3u (3) + 125 60 8.1873280393 222.7885222978 Au B2u (2) + 126 170 8.9981500234 244.8521101767 g B2g (7) + 127 25 8.9981500234 244.8521101767 g Ag (1) + 128 150 9.0243456777 245.5649301710 g B3g (6) + 129 104 9.0243456777 245.5649301710 g B1g (4) + 130 26 9.0430242797 246.0732007699 g Ag (1) + 131 171 9.0430242797 246.0732007699 g B2g (7) + 132 105 9.0542163405 246.3777522285 g B1g (4) + 133 151 9.0542163405 246.3777522285 g B3g (6) + 134 27 9.0579443418 246.4791962993 Ag Ag (1) + 135 28 10.1082388442 275.0591626885 g Ag (1) + 136 172 10.1082388442 275.0591626885 g B2g (7) + 137 152 10.1296018055 275.6404784197 g B3g (6) + 138 106 10.1296018055 275.6404784197 g B1g (4) + 139 29 10.1368486078 275.8376739349 Ag Ag (1) + 140 30 13.5458543872 368.6014372115 Ag Ag (1) + 141 173 16.0732485106 437.3753277042 XXXX XXXX (7) + 142 31 16.0732485106 437.3753277042 XXXX XXXX (1) + 143 107 16.0975804615 438.0374337500 XXXX XXXX (4) + 144 153 16.0975804615 438.0374337500 XXXX XXXX (6) + 145 174 16.1175422628 438.5806219788 g B2g (7) + 146 32 16.1175422628 438.5806219788 g Ag (1) + 147 108 16.1331018080 439.0040187289 g B1g (4) + 148 154 16.1331018080 439.0040187289 g B3g (6) + 149 175 16.1442339063 439.3069385230 g B2g (7) + 150 33 16.1442339063 439.3069385230 g Ag (1) + 151 155 16.1509204445 439.4888884779 g B3g (6) + 152 109 16.1509204445 439.4888884779 g B1g (4) + 153 34 16.1531505062 439.5495715426 Ag Ag (1) + 154 133 16.7075852605 454.6365082128 u B1u (5) + 155 87 16.7075852605 454.6365082128 u B3u (3) + 156 61 16.7273950126 455.1755589714 Au B2u (2) + 157 134 18.8945852909 514.1478045339 u B1u (5) + 158 88 18.8945852909 514.1478045339 u B3u (3) + 159 187 18.9252788981 514.9830200486 Au (8) + 160 62 18.9252788981 514.9830200486 B2u (2) + 161 135 18.9491794390 515.6333868310 u B1u (5) + 162 89 18.9491794390 515.6333868310 u B3u (3) + 163 188 18.9662681003 516.0983929451 u Au (8) + 164 63 18.9662681003 516.0983929451 u B2u (2) + 165 136 18.9765285382 516.3775936540 u B1u (5) + 166 90 18.9765285382 516.3775936540 u B3u (3) + 167 64 18.9799499376 516.4706946637 Au B2u (2) + 168 137 19.5129568801 530.9745509323 u B1u (5) + 169 91 19.5129568801 530.9745509323 u B3u (3) + 170 189 19.5473546365 531.9105614706 u Au (8) + 171 65 19.5473546365 531.9105614706 u B2u (2) + 172 138 19.5680882285 532.4747511903 u B1u (5) + 173 92 19.5680882285 532.4747511903 u B3u (3) + 174 66 19.5750161585 532.6632697500 Au B2u (2) + 175 35 22.5227512516 612.8752195312 g Ag (1) + 176 176 22.5227512516 612.8752195312 g B2g (7) + 177 156 22.5576488777 613.8248322130 g B3g (6) + 178 110 22.5576488777 613.8248322130 g B1g (4) + 179 36 22.5826101341 614.5040625330 g Ag (1) + 180 177 22.5826101341 614.5040625330 g B2g (7) + 181 111 22.5976004739 614.9119704158 g B1g (4) + 182 157 22.5976004739 614.9119704158 g B3g (6) + 183 37 22.6025995032 615.0480009193 Ag Ag (1) + 184 38 26.6092431681 724.0743178297 g Ag (1) + 185 178 26.6092431681 724.0743178297 g B2g (7) + 186 158 26.6437186273 725.0124427690 g B3g (6) + 187 112 26.6437186273 725.0124427690 g B1g (4) + 188 39 26.6552879515 725.3272600859 Ag Ag (1) + 189 40 73.3372766505 1995.6087524488 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0956346637 -465.1958693014 Ag Ag (1) + 2 2 -1.9910766101 -54.1799490151 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 113 -0.9972178872 -27.1356782620 u B1u (5) + 4 67 -0.9972178872 -27.1356782620 u B3u (3) + 5 41 -0.9153060911 -24.9067449735 Au B2u (2) + 6 3 -0.3919843288 -10.6664358589 Ag Ag (1) + 7 114 -0.3040045269 -8.2723837367 u B1u (5) + 8 68 -0.3040045269 -8.2723837367 u B3u (3) + 9 42 -0.2926416197 -7.9631833132 Au B2u (2) + 10 159 -0.2147348184 -5.8432314736 g B2g (7) + 11 4 -0.2147348184 -5.8432314736 g Ag (1) + 12 139 -0.2070786193 -5.6348957030 g B3g (6) + 13 93 -0.2070786193 -5.6348957030 g B1g (4) + 14 5 -0.2045902347 -5.5671833176 Ag Ag (1) + 15 115 -0.1290472576 -3.5115544035 u B1u (5) + 16 69 -0.1290472576 -3.5115544035 u B3u (3) + 17 43 -0.1204666907 -3.2780653073 Au B2u (2) + 18 6 -0.0956095219 -2.6016673572 Ag Ag (1) + 19 70 0.0931794638 2.5355421133 u B3u (3) + 20 116 0.0931794638 2.5355421133 u B1u (5) + 21 44 0.0979868689 2.6663582579 u B2u (2) + 22 179 0.0979868689 2.6663582579 u Au (8) + 23 71 0.1008954738 2.7455054221 u B3u (3) + 24 117 0.1008954738 2.7455054221 u B1u (5) + 25 45 0.1018717483 2.7720712008 Au B2u (2) + 26 160 0.1479755576 4.0266196317 g B2g (7) + 27 7 0.1479755576 4.0266196317 g Ag (1) + 28 94 0.1652625744 4.4970232736 g B1g (4) + 29 140 0.1652625744 4.4970232736 g B3g (6) + 30 8 0.1709131423 4.6507830445 Ag Ag (1) + 31 72 0.2870601461 7.8113036951 u B3u (3) + 32 118 0.2870601461 7.8113036951 u B1u (5) + 33 46 0.3122495837 8.4967431395 Au B2u (2) + 34 9 0.7738779585 21.0582898337 Ag Ag (1) + 35 10 0.9582313913 26.0748017750 g Ag (1) + 36 161 0.9582313913 26.0748017750 g B2g (7) + 37 141 0.9656429238 26.2764798280 g B3g (6) + 38 95 0.9656429238 26.2764798280 g B1g (4) + 39 11 0.9709876778 26.4219179781 g Ag (1) + 40 162 0.9709876778 26.4219179781 g B2g (7) + 41 96 0.9742166799 26.5097835916 g B1g (4) + 42 142 0.9742166799 26.5097835916 g B3g (6) + 43 12 0.9752968987 26.5391778398 Ag Ag (1) + 44 119 1.0371401324 28.2220177829 u B1u (5) + 45 73 1.0371401324 28.2220177829 u B3u (3) + 46 180 1.0527136841 28.6457956672 u Au (8) + 47 47 1.0527136841 28.6457956672 u B2u (2) + 48 74 1.0620791027 28.9006416638 u B3u (3) + 49 120 1.0620791027 28.9006416638 u B1u (5) + 50 48 1.0652187342 28.9860753820 Au B2u (2) + 51 163 1.1447154218 31.1492902274 g B2g (7) + 52 13 1.1447154218 31.1492902274 g Ag (1) + 53 143 1.1803554455 32.1191045754 g B3g (6) + 54 97 1.1803554455 32.1191045754 g B1g (4) + 55 14 1.1921510653 32.4400797082 Ag Ag (1) + 56 75 1.5814743505 43.0341048875 u B3u (3) + 57 121 1.5814743505 43.0341048875 u B1u (5) + 58 49 1.6320060027 44.4091410500 Au B2u (2) + 59 122 2.6436541285 71.9374860681 u B1u (5) + 60 76 2.6436541285 71.9374860681 u B3u (3) + 61 50 2.6538636443 72.2153011155 B2u (2) + 62 181 2.6538636443 72.2153011155 Au (8) + 63 77 2.6618421772 72.4324080343 u B3u (3) + 64 123 2.6618421772 72.4324080343 u B1u (5) + 65 51 2.6675619454 72.5880508383 u B2u (2) + 66 182 2.6675619454 72.5880508383 u Au (8) + 67 124 2.6710022922 72.6816674353 u B1u (5) + 68 78 2.6710022922 72.6816674353 u B3u (3) + 69 52 2.6721505050 72.7129118932 Au B2u (2) + 70 125 3.2338642344 87.9979195456 u B1u (5) + 71 79 3.2338642344 87.9979195456 u B3u (3) + 72 53 3.2666765125 88.8907870249 u B2u (2) + 73 183 3.2666765125 88.8907870249 u Au (8) + 74 126 3.2865135016 89.4305789401 u B1u (5) + 75 80 3.2865135016 89.4305789401 u B3u (3) + 76 54 3.2931611382 89.6114703294 Au B2u (2) + 77 15 3.4043815482 92.6379315479 g Ag (1) + 78 164 3.4043815482 92.6379315479 g B2g (7) + 79 98 3.4253392021 93.2082183029 g B1g (4) + 80 144 3.4253392021 93.2082183029 g B3g (6) + 81 16 3.4404300122 93.6188601230 g Ag (1) + 82 165 3.4404300122 93.6188601230 g B2g (7) + 83 145 3.4495448274 93.8668868538 g B3g (6) + 84 99 3.4495448274 93.8668868538 g B1g (4) + 85 17 3.4525936660 93.9498499690 Ag Ag (1) + 86 18 3.6803297396 100.1468635815 g Ag (1) + 87 166 3.6803297396 100.1468635815 g B2g (7) + 88 19 3.6897318076 100.4027068587 Ag Ag (1) + 89 146 3.7363780716 101.6720162345 g B3g (6) + 90 100 3.7363780716 101.6720162345 g B1g (4) + 91 20 3.7568637431 102.2294596939 Ag Ag (1) + 92 81 5.0668759707 137.8767046796 u B3u (3) + 93 127 5.0668759707 137.8767046796 u B1u (5) + 94 55 5.1438194127 139.9704421780 Au B2u (2) + 95 21 6.2388427130 169.7675410369 XXXX XXXX (1) + 96 167 6.2388427130 169.7675410369 XXXX XXXX (7) + 97 101 6.2537833771 170.1740971757 XXXX XXXX (4) + 98 147 6.2537833771 170.1740971757 XXXX XXXX (6) + 99 22 6.2660590904 170.5081363165 g Ag (1) + 100 168 6.2660590904 170.5081363165 g B2g (7) + 101 148 6.2756394179 170.7688302803 g B3g (6) + 102 102 6.2756394179 170.7688302803 g B1g (4) + 103 23 6.2825001557 170.9555204466 g Ag (1) + 104 169 6.2825001557 170.9555204466 g B2g (7) + 105 149 6.2866237183 171.0677282912 g B3g (6) + 106 103 6.2866237183 171.0677282912 g B1g (4) + 107 24 6.2879994321 171.1051633666 Ag Ag (1) + 108 82 7.2978695083 198.5851251944 u B3u (3) + 109 128 7.2978695083 198.5851251944 u B1u (5) + 110 56 7.3219434358 199.2402100659 B2u (2) + 111 184 7.3219434358 199.2402100659 Au (8) + 112 83 7.3407593480 199.7522170668 u B3u (3) + 113 129 7.3407593480 199.7522170668 u B1u (5) + 114 57 7.3542497576 200.1193097724 u B2u (2) + 115 185 7.3542497576 200.1193097724 u Au (8) + 116 130 7.3623645629 200.3401248506 u B1u (5) + 117 84 7.3623645629 200.3401248506 u B3u (3) + 118 58 7.3650729616 200.4138241263 Au B2u (2) + 119 85 8.1482859565 221.7261332138 u B3u (3) + 120 131 8.1482859565 221.7261332138 u B1u (5) + 121 186 8.1989875898 223.1057947992 u Au (8) + 122 59 8.1989875898 223.1057947992 u B2u (2) + 123 132 8.2296915899 223.9412931169 u B1u (5) + 124 86 8.2296915899 223.9412931169 u B3u (3) + 125 60 8.2399792556 224.2212347321 Au B2u (2) + 126 170 9.0021120095 244.9599213009 g B2g (7) + 127 25 9.0021120095 244.9599213009 g Ag (1) + 128 150 9.0412091072 246.0238074163 g B3g (6) + 129 104 9.0412091072 246.0238074163 g B1g (4) + 130 26 9.0692567925 246.7870237336 g Ag (1) + 131 171 9.0692567925 246.7870237336 g B2g (7) + 132 105 9.0861457435 247.2465954559 g B1g (4) + 133 151 9.0861457435 247.2465954559 g B3g (6) + 134 27 9.0917865451 247.4000894701 Ag Ag (1) + 135 28 10.1194783389 275.3650048867 g Ag (1) + 136 172 10.1194783389 275.3650048867 g B2g (7) + 137 152 10.1892852027 277.2645462237 g B3g (6) + 138 106 10.1892852027 277.2645462237 g B1g (4) + 139 29 10.2129820619 277.9093705438 Ag Ag (1) + 140 30 13.5762354726 369.4281485724 Ag Ag (1) + 141 173 16.0750475660 437.4242824907 XXXX XXXX (7) + 142 31 16.0750475660 437.4242824907 XXXX XXXX (1) + 143 107 16.1044309354 438.2238446217 XXXX XXXX (4) + 144 153 16.1044309354 438.2238446217 XXXX XXXX (6) + 145 32 16.1285580252 438.8803761126 g Ag (1) + 146 174 16.1285580252 438.8803761126 g B2g (7) + 147 108 16.1473777502 439.3924868650 g B1g (4) + 148 154 16.1473777502 439.3924868650 g B3g (6) + 149 175 16.1608497119 439.7590775798 g B2g (7) + 150 33 16.1608497119 439.7590775798 g Ag (1) + 151 155 16.1689446851 439.9793529992 g B3g (6) + 152 109 16.1689446851 439.9793529992 g B1g (4) + 153 34 16.1716449832 440.0528318468 Ag Ag (1) + 154 133 16.7196220845 454.9640468440 u B1u (5) + 155 87 16.7196220845 454.9640468441 u B3u (3) + 156 61 16.7927046082 456.9527234160 Au B2u (2) + 157 134 18.8977663275 514.2343649422 u B1u (5) + 158 88 18.8977663275 514.2343649422 u B3u (3) + 159 187 18.9379418011 515.3275951564 Au (8) + 160 62 18.9379418011 515.3275951564 B2u (2) + 161 135 18.9692027261 516.1782481727 u B1u (5) + 162 89 18.9692027261 516.1782481727 u B3u (3) + 163 188 18.9915513141 516.7863841694 u Au (8) + 164 63 18.9915513141 516.7863841694 u B2u (2) + 165 136 19.0049708710 517.1515488757 u B1u (5) + 166 90 19.0049708710 517.1515488757 u B3u (3) + 167 64 19.0094460182 517.2733238236 Au B2u (2) + 168 137 19.5197398805 531.1591257569 u B1u (5) + 169 91 19.5197398805 531.1591257569 u B3u (3) + 170 189 19.5780009622 532.7444903891 u Au (8) + 171 65 19.5780009622 532.7444903891 u B2u (2) + 172 138 19.6132447610 533.7035229099 u B1u (5) + 173 92 19.6132447610 533.7035229099 u B3u (3) + 174 66 19.6250461399 534.0246547554 Au B2u (2) + 175 35 22.5274745124 613.0037459912 g Ag (1) + 176 176 22.5274745124 613.0037459912 g B2g (7) + 177 156 22.5774657036 614.3640754615 g B3g (6) + 178 110 22.5774657036 614.3640754615 g B1g (4) + 179 36 22.6132958046 615.3390620766 g Ag (1) + 180 177 22.6132958046 615.3390620766 g B2g (7) + 181 157 22.6348443951 615.9254290338 g B3g (6) + 182 111 22.6348443951 615.9254290338 g B1g (4) + 183 37 22.6420358588 616.1211187101 Ag Ag (1) + 184 38 26.6169618636 724.2843542133 g Ag (1) + 185 178 26.6169618636 724.2843542133 g B2g (7) + 186 158 26.6811047069 726.0297697158 g B3g (6) + 187 112 26.6811047069 726.0297697158 g B1g (4) + 188 39 26.7027204217 726.6179632177 Ag Ag (1) + 189 40 73.3480605491 1995.9021972480 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 7.74/ 3.18 seconds. +--executable xvscf finished with status 0 in 3.25 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480616 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114658 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362312 AO integrals were read. + 2640590 MO integrals (Spin case AAAA) were written to HF2AA. + 2640590 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112139 AO integrals were read. + 4892089 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768910 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108732 AO integrals were read. + 11732410 MO integrals (Spin case AAAA) were written to HF2AA. + 11732403 MO integrals (Spin case BBBB) were written to HF2BB. + 23464834 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1529752 1 95 0.9720742 4 + 2 -1.7557395 2 96 1.1266684 4 + 3 -0.3987136 1 97 3.4178114 4 + 4 -0.2156068 1 98 3.4350152 4 + 5 -0.2125213 1 99 3.6670628 4 + 6 -0.1025389 1 100 6.2513182 4 + 7 0.1414823 1 101 6.2704943 4 + 8 0.1448154 1 102 6.2801224 4 + 9 0.7529331 1 103 9.0243457 4 + 10 0.9579826 1 104 9.0542163 4 + 11 0.9692483 1 105 10.1296018 4 + 12 0.9730160 1 106 16.0975805 4 + 13 1.1236864 1 107 16.1331018 4 + 14 1.1368574 1 108 16.1509204 4 + 15 3.4026574 1 109 22.5576489 4 + 16 3.4285874 1 110 22.5976005 4 + 17 3.4371488 1 111 26.6437186 4 + 18 3.6500968 1 112 -1.0385016 5 + 19 3.6690099 1 113 -0.3067334 5 + 20 3.6730565 1 114 -0.1310660 5 + 21 6.2381959 1 115 0.0930211 5 + 22 6.2620917 1 116 0.0996817 5 + 23 6.2765087 1 117 0.2807797 5 + 24 6.2813278 1 118 1.0356388 5 + 25 8.9981500 1 119 1.0506076 5 + 26 9.0430243 1 120 1.5695130 5 + 27 9.0579443 1 121 2.6432742 5 + 28 10.1082388 1 122 2.6594108 5 + 29 10.1368486 1 123 2.6675321 5 + 30 13.5458544 1 124 3.2294020 5 + 31 16.0732485 1 125 3.2535376 5 + 32 16.1175423 1 126 5.0510962 5 + 33 16.1442339 1 127 7.2962017 5 + 34 16.1531505 1 128 7.3302108 5 + 35 22.5227513 1 129 7.3473085 5 + 36 22.5826101 1 130 8.1414469 5 + 37 22.6025995 1 131 8.1822137 5 + 38 26.6092432 1 132 16.7075853 5 + 39 26.6552880 1 133 18.8945853 5 + 40 73.3372767 1 134 18.9491794 5 + 41 -0.3168494 2 135 18.9765285 5 + 42 -0.1383060 2 136 19.5129569 5 + 43 0.0971650 2 137 19.5680882 5 + 44 0.1005264 2 138 -0.2133728 6 + 45 0.2585115 2 139 0.1421842 6 + 46 1.0449809 2 140 0.9645423 6 + 47 1.0524888 2 141 0.9720742 6 + 48 1.5433659 2 142 1.1266684 6 + 49 2.6523338 2 143 3.4178114 6 + 50 2.6644824 2 144 3.4350152 6 + 51 2.6685498 2 145 3.6670628 6 + 52 3.2444780 2 146 6.2513182 6 + 53 3.2565607 2 147 6.2704943 6 + 54 5.0499203 2 148 6.2801224 6 + 55 7.3153013 2 149 9.0243457 6 + 56 7.3408895 2 150 9.0542163 6 + 57 7.3494501 2 151 10.1296018 6 + 58 8.1668966 2 152 16.0975805 6 + 59 8.1873280 2 153 16.1331018 6 + 60 16.7273950 2 154 16.1509204 6 + 61 18.9252789 2 155 22.5576489 6 + 62 18.9662681 2 156 22.5976005 6 + 63 18.9799499 2 157 26.6437186 6 + 64 19.5473546 2 158 -0.2156068 7 + 65 19.5750162 2 159 0.1448154 7 + 66 -1.0385016 3 160 0.9579826 7 + 67 -0.3067334 3 161 0.9692483 7 + 68 -0.1310660 3 162 1.1368574 7 + 69 0.0930211 3 163 3.4026574 7 + 70 0.0996817 3 164 3.4285874 7 + 71 0.2807797 3 165 3.6690099 7 + 72 1.0356388 3 166 6.2381959 7 + 73 1.0506076 3 167 6.2620917 7 + 74 1.5695130 3 168 6.2765087 7 + 75 2.6432742 3 169 8.9981500 7 + 76 2.6594108 3 170 9.0430243 7 + 77 2.6675321 3 171 10.1082388 7 + 78 3.2294020 3 172 16.0732485 7 + 79 3.2535376 3 173 16.1175423 7 + 80 5.0510962 3 174 16.1442339 7 + 81 7.2962017 3 175 22.5227513 7 + 82 7.3302108 3 176 22.5826101 7 + 83 7.3473085 3 177 26.6092432 7 + 84 8.1414469 3 178 0.0971650 8 + 85 8.1822137 3 179 1.0449809 8 + 86 16.7075853 3 180 2.6523338 8 + 87 18.8945853 3 181 2.6644824 8 + 88 18.9491794 3 182 3.2444780 8 + 89 18.9765285 3 183 7.3153013 8 + 90 19.5129569 3 184 7.3408895 8 + 91 19.5680882 3 185 8.1668966 8 + 92 -0.2133728 4 186 18.9252789 8 + 93 0.1421842 4 187 18.9662681 8 + 94 0.9645423 4 188 19.5473546 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9910766 1 95 0.9742167 4 + 2 -0.3919843 1 96 1.1803554 4 + 3 -0.2147348 1 97 3.4253392 4 + 4 -0.2045902 1 98 3.4495448 4 + 5 -0.0956095 1 99 3.7363781 4 + 6 0.1479756 1 100 6.2537834 4 + 7 0.1709131 1 101 6.2756394 4 + 8 0.7738780 1 102 6.2866237 4 + 9 0.9582314 1 103 9.0412091 4 + 10 0.9709877 1 104 9.0861457 4 + 11 0.9752969 1 105 10.1892852 4 + 12 1.1447154 1 106 16.1044309 4 + 13 1.1921511 1 107 16.1473778 4 + 14 3.4043815 1 108 16.1689447 4 + 15 3.4404300 1 109 22.5774657 4 + 16 3.4525937 1 110 22.6348444 4 + 17 3.6803297 1 111 26.6811047 4 + 18 3.6897318 1 112 -0.9972179 5 + 19 3.7568637 1 113 -0.3040045 5 + 20 6.2388427 1 114 -0.1290473 5 + 21 6.2660591 1 115 0.0931795 5 + 22 6.2825002 1 116 0.1008955 5 + 23 6.2879994 1 117 0.2870601 5 + 24 9.0021120 1 118 1.0371401 5 + 25 9.0692568 1 119 1.0620791 5 + 26 9.0917865 1 120 1.5814744 5 + 27 10.1194783 1 121 2.6436541 5 + 28 10.2129821 1 122 2.6618422 5 + 29 13.5762355 1 123 2.6710023 5 + 30 16.0750476 1 124 3.2338642 5 + 31 16.1285580 1 125 3.2865135 5 + 32 16.1608497 1 126 5.0668760 5 + 33 16.1716450 1 127 7.2978695 5 + 34 22.5274745 1 128 7.3407593 5 + 35 22.6132958 1 129 7.3623646 5 + 36 22.6420359 1 130 8.1482860 5 + 37 26.6169619 1 131 8.2296916 5 + 38 26.7027204 1 132 16.7196221 5 + 39 73.3480605 1 133 18.8977663 5 + 40 -0.9153061 2 134 18.9692027 5 + 41 -0.2926416 2 135 19.0049709 5 + 42 -0.1204667 2 136 19.5197399 5 + 43 0.0979869 2 137 19.6132448 5 + 44 0.1018717 2 138 -0.2070786 6 + 45 0.3122496 2 139 0.1652626 6 + 46 1.0527137 2 140 0.9656429 6 + 47 1.0652187 2 141 0.9742167 6 + 48 1.6320060 2 142 1.1803554 6 + 49 2.6538636 2 143 3.4253392 6 + 50 2.6675619 2 144 3.4495448 6 + 51 2.6721505 2 145 3.7363781 6 + 52 3.2666765 2 146 6.2537834 6 + 53 3.2931611 2 147 6.2756394 6 + 54 5.1438194 2 148 6.2866237 6 + 55 7.3219434 2 149 9.0412091 6 + 56 7.3542498 2 150 9.0861457 6 + 57 7.3650730 2 151 10.1892852 6 + 58 8.1989876 2 152 16.1044309 6 + 59 8.2399793 2 153 16.1473778 6 + 60 16.7927046 2 154 16.1689447 6 + 61 18.9379418 2 155 22.5774657 6 + 62 18.9915513 2 156 22.6348444 6 + 63 19.0094460 2 157 26.6811047 6 + 64 19.5780010 2 158 -0.2147348 7 + 65 19.6250461 2 159 0.1479756 7 + 66 -0.9972179 3 160 0.9582314 7 + 67 -0.3040045 3 161 0.9709877 7 + 68 -0.1290473 3 162 1.1447154 7 + 69 0.0931795 3 163 3.4043815 7 + 70 0.1008955 3 164 3.4404300 7 + 71 0.2870601 3 165 3.6803297 7 + 72 1.0371401 3 166 6.2388427 7 + 73 1.0620791 3 167 6.2660591 7 + 74 1.5814744 3 168 6.2825002 7 + 75 2.6436541 3 169 9.0021120 7 + 76 2.6618422 3 170 9.0692568 7 + 77 2.6710023 3 171 10.1194783 7 + 78 3.2338642 3 172 16.0750476 7 + 79 3.2865135 3 173 16.1285580 7 + 80 5.0668760 3 174 16.1608497 7 + 81 7.2978695 3 175 22.5274745 7 + 82 7.3407593 3 176 22.6132958 7 + 83 7.3623646 3 177 26.6169619 7 + 84 8.1482860 3 178 0.0979869 8 + 85 8.2296916 3 179 1.0527137 8 + 86 16.7196221 3 180 2.6538636 8 + 87 18.8977663 3 181 2.6675619 8 + 88 18.9692027 3 182 3.2666765 8 + 89 19.0049709 3 183 7.3219434 8 + 90 19.5197399 3 184 7.3542498 8 + 91 19.6132448 3 185 8.1989876 8 + 92 -0.2070786 4 186 18.9379418 8 + 93 0.1652626 4 187 18.9915513 8 + 94 0.9656429 4 188 19.5780010 8 +------------------------------------------------------------------------ + -2.15297521694907 -1.75573945716506 -0.398713559514579 + -0.215606797923845 -0.212521292615150 -0.102538866704831 + 0.141482251864569 0.144815420691998 0.752933066177890 + 0.957982555041704 0.969248264019860 0.973015953447343 + 1.12368643949132 1.13685744899142 3.40265738710364 + 3.42858737353388 3.43714876546093 3.65009679213471 + 3.66900985742060 3.67305646810216 6.23819591097271 + 6.26209165771261 6.27650867248760 6.28132777310729 + 8.99815002337338 9.04302427968052 9.05794434175370 + 10.1082388442075 10.1368486078106 13.5458543872290 + 16.0732485105540 16.1175422628031 16.1442339062761 + 16.1531505062162 22.5227512516398 22.5826101341482 + 22.6025995032383 26.6092431680525 26.6552879515098 + 73.3372766505062 -0.316849436444505 -0.138305970105964 + 9.716501412447615E-002 0.100526448837783 0.258511523500808 + 1.04498089945442 1.05248884575111 1.54336585601443 + 2.65233378686891 2.66448240572400 2.66854977988094 + 3.24447801415410 3.25656071860824 5.04992025386546 + 7.31530133879650 7.34088951564964 7.34945006088811 + 8.16689659127796 8.18732803925822 16.7273950126123 + 18.9252788981165 18.9662681003250 18.9799499375574 + 19.5473546365369 19.5750161584933 -1.03850156153924 + -0.306733411105559 -0.131065986177074 9.302112261629146E-002 + 9.968165467136009E-002 0.280779677843540 1.03563881502707 + 1.05060759546622 1.56951298398718 2.64327423174180 + 2.65941077932239 2.66753209302117 3.22940198379120 + 3.25353756310907 5.05109617042198 7.29620171483602 + 7.33021077090111 7.34730845968851 8.14144685878491 + 8.18221373886096 16.7075852605423 18.8945852908709 + 18.9491794390348 18.9765285381997 19.5129568801103 + 19.5680882284856 -0.213372803825436 0.142184197214066 + 0.964542258166367 0.972074166386445 1.12666839124812 + 3.41781139586115 3.43501522938513 3.66706281510739 + 6.25131820746667 6.27049426235750 6.28012236511192 + 9.02434567773517 9.05421634052120 10.1296018055348 + 16.0975804614900 16.1331018080063 16.1509204444883 + 22.5576488776761 22.5976004739189 26.6437186272916 + -1.03850156153926 -0.306733411105564 -0.131065986177061 + 9.302112261629115E-002 9.968165467135970E-002 0.280779677843642 + 1.03563881502707 1.05060759546622 1.56951298398740 + 2.64327423174177 2.65941077932239 2.66753209302116 + 3.22940198379118 3.25353756310906 5.05109617042270 + 7.29620171483601 7.33021077090111 7.34730845968848 + 8.14144685878495 8.18221373886086 16.7075852605409 + 18.8945852908708 18.9491794390346 18.9765285381996 + 19.5129568801099 19.5680882284856 -0.213372803825412 + 0.142184197214076 0.964542258166360 0.972074166386438 + 1.12666839124809 3.41781139586115 3.43501522938513 + 3.66706281510728 6.25131820746667 6.27049426235748 + 6.28012236511187 9.02434567773511 9.05421634052122 + 10.1296018055346 16.0975804614901 16.1331018080064 + 16.1509204444883 22.5576488776761 22.5976004739190 + 26.6437186272915 -0.215606797923832 0.144815420691970 + 0.957982555041720 0.969248264019872 1.13685744899145 + 3.40265738710365 3.42858737353392 3.66900985742060 + 6.23819591097272 6.26209165771262 6.27650867248762 + 8.99815002337334 9.04302427968058 10.1082388442075 + 16.0732485105538 16.1175422628031 16.1442339062760 + 22.5227512516399 22.5826101341483 26.6092431680529 + 9.716501412447998E-002 1.04498089945441 2.65233378686894 + 2.66448240572404 3.24447801415411 7.31530133879654 + 7.34088951564974 8.16689659127792 18.9252788981164 + 18.9662681003250 19.5473546365367 + -1.99107661005919 -0.391984328841430 -0.214734818429769 + -0.204590234748418 -9.560952190404376E-002 0.147975557599987 + 0.170913142345088 0.773877958506588 0.958231391317130 + 0.970987677828201 0.975296898715892 1.14471542183251 + 1.19215106528447 3.40438154819905 3.44043001220680 + 3.45259366596634 3.68032973955787 3.68973180756110 + 3.75686374305610 6.23884271304133 6.26605909042058 + 6.28250015567425 6.28799943212796 9.00211200952293 + 9.06925679249547 9.09178654511376 10.1194783388582 + 10.2129820619033 13.5762354725547 16.0750475659657 + 16.1285580251889 16.1608497118809 16.1716449832106 + 22.5274745124194 22.6132958046020 22.6420358587907 + 26.6169618635878 26.7027204216926 73.3480605491013 + -0.915306091109658 -0.292641619728034 -0.120466690691525 + 9.798686890492631E-002 0.101871748306959 0.312249583734222 + 1.05271368405169 1.06521873423060 1.63200600267990 + 2.65386364426901 2.66756194535536 2.67215050496877 + 3.26667651248115 3.29316113819503 5.14381941265217 + 7.32194343584427 7.35424975756412 7.36507296157267 + 8.19898758984700 8.23997925559830 16.7927046081762 + 18.9379418010909 18.9915513141253 19.0094460182262 + 19.5780009622411 19.6250461398972 -0.997217887201447 + -0.304004526895041 -0.129047257607236 9.317946375822636E-002 + 0.100895473844235 0.287060146125327 1.03714013242199 + 1.06207910266840 1.58147435045456 2.64365412851974 + 2.66184217720991 2.67100229219733 3.23386423439389 + 3.28651350155598 5.06687597072286 7.29786950833205 + 7.34075934804394 7.36236456286169 8.14828595645141 + 8.22969158991220 16.7196220844870 18.8977663275366 + 18.9692027261163 19.0049708709655 19.5197398805136 + 19.6132447610121 -0.207078619274732 0.165262574397875 + 0.965642923835233 0.974216679905524 1.18035544548602 + 3.42533920208261 3.44954482739823 3.73637807163118 + 6.25378337713096 6.27563941788833 6.28662371833523 + 9.04120910722765 9.08614574354452 10.1892852027393 + 16.1044309353902 16.1473777501874 16.1689446850839 + 22.5774657036162 22.6348443950778 26.6811047069301 + -0.997217887201459 -0.304004526895041 -0.129047257607246 + 9.317946375822835E-002 0.100895473844236 0.287060146125475 + 1.03714013242199 1.06207910266840 1.58147435045473 + 2.64365412851972 2.66184217720991 2.67100229219731 + 3.23386423439385 3.28651350155597 5.06687597072343 + 7.29786950833205 7.34075934804396 7.36236456286167 + 8.14828595645142 8.22969158991213 16.7196220844841 + 18.8977663275365 18.9692027261162 19.0049708709654 + 19.5197398805133 19.6132447610121 -0.207078619274733 + 0.165262574397878 0.965642923835223 0.974216679905528 + 1.18035544548599 3.42533920208262 3.44954482739823 + 3.73637807163107 6.25378337713096 6.27563941788831 + 6.28662371833519 9.04120910722757 9.08614574354454 + 10.1892852027393 16.1044309353903 16.1473777501875 + 16.1689446850838 22.5774657036162 22.6348443950778 + 26.6811047069301 -0.214734818429773 0.147975557599965 + 0.958231391317140 0.970987677828203 1.14471542183250 + 3.40438154819906 3.44043001220683 3.68032973955788 + 6.23884271304136 6.26605909042059 6.28250015567430 + 9.00211200952288 9.06925679249552 10.1194783388583 + 16.0750475659655 16.1285580251889 16.1608497118808 + 22.5274745124195 22.6132958046020 26.6169618635881 + 9.798686890492816E-002 1.05271368405168 2.65386364426903 + 2.66756194535538 3.26667651248118 7.32194343584430 + 7.35424975756422 8.19898758984698 18.9379418010907 + 18.9915513141252 19.5780009622409 + @CHECKOUT-I, Total execution time (CPU/WALL): 35.21/ 208.01 seconds. +--executable xvtran finished with status 0 in 208.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988602 + PPPH 818402 + PPHH 9348 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823683 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399619 + PPPH 419039 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823677 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 38368327 + PPPH1H 827628 + PPPH2H 414544 + PPHH 9225 + PHPH1P 2464 + PHPH2P 7228 + PHHH1P 63 + PHHH2P 102 + HHHH 2 + + TOTAL 39629583 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815834212960 a.u. + E2(AA) = -0.004393615194 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.060580548098 a.u. + E2(SINGLE) = -0.003449437752 a.u. + E2(TOT) = -0.064974163292 a.u. + Total MP2 energy = -52.884257814004 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 142 112] 0.01034 [ 2 1 96 66] 0.01034 [ 2 1 93 66]-0.00915 +[ 2 1 139 112]-0.00915 [ 2 1 145 112]-0.00625 [ 2 1 99 66]-0.00625 +[ 2 1 92 66] 0.00542 [ 2 1 138 112] 0.00542 [ 2 1 48 9]-0.00505 +[ 2 1 45 9]-0.00478 [ 2 1 45 3]-0.00392 [ 2 1 48 3]-0.00370 +[ 2 1 45 6] 0.00357 [ 2 1 41 9]-0.00353 [ 2 1 48 6] 0.00347 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2210 symmetry allowed elements): 0.0287691599. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.07169 [ 1 1 66 66]-0.07169 [ 2 1 13 40] 0.02206 +[ 2 1 142 112] 0.01986 [ 2 1 96 66] 0.01986 [ 2 1 7 40]-0.01888 +[ 2 1 93 66]-0.01696 [ 2 1 139 112]-0.01696 [ 2 1 145 112]-0.01192 +[ 2 1 99 66]-0.01192 [ 2 1 5 40] 0.01098 [ 2 1 20 40]-0.01046 +[ 1 1 66 67]-0.01031 [ 1 1 112 113]-0.01031 [ 2 1 92 66] 0.00983 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9225 symmetry allowed elements): 0.1325356000. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 15.83/ 49.43 seconds. +--executable xintprc finished with status 0 in 49.64 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.068465325302 a.u. + transposing abij + The total correlation energy is -0.082320456189 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.31266414E-01. + Largest element of DIIS residual : -0.31266414E-01. + transposing abij + The total correlation energy is -0.088395219227 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16498210E-01. + Largest element of DIIS residual : -0.27964117E-02. + transposing abij + The total correlation energy is -0.093791233169 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.12728835E-02. + Largest element of DIIS residual : 0.26631859E-03. + transposing abij + The total correlation energy is -0.094062327081 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.35022901E-03. + Largest element of DIIS residual : 0.93819648E-04. + transposing abij + The total correlation energy is -0.094167380080 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.37447375E-04. + Largest element of DIIS residual : 0.19569962E-04. + transposing abij + The total correlation energy is -0.094160958858 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.90574664E-05. + Largest element of DIIS residual : 0.53659744E-05. + transposing abij + The total correlation energy is -0.094162602915 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.34104683E-05. + Largest element of DIIS residual : -0.26755744E-05. + transposing abij + The total correlation energy is -0.094163161582 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10841537E-05. + Largest element of DIIS residual : -0.27717728E-06. + transposing abij + The total correlation energy is -0.094163295906 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51143636E-06. + Largest element of DIIS residual : -0.21836835E-06. + transposing abij + The total correlation energy is -0.094163357137 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.95495704E-07. + Largest element of DIIS residual : -0.30094392E-07. + transposing abij + The total correlation energy is -0.094163379005 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.91054770E-07. + Largest element of DIIS residual : -0.40951988E-07. + transposing abij + The total correlation energy is -0.094163395191 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.19197174E-07. + Largest element of DIIS residual : -0.40411285E-08. + transposing abij + The total correlation energy is -0.094163402304 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28602633E-07. + Largest element of DIIS residual : 0.14969444E-08. + transposing abij + The total correlation energy is -0.094163407690 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13906196E-07. + Largest element of DIIS residual : -0.49617696E-09. + transposing abij + The total correlation energy is -0.094163407010 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12248408E-07. + Largest element of DIIS residual : -0.22271184E-09. + transposing abij + The total correlation energy is -0.094163407576 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.86467606E-08. + Largest element of DIIS residual : 0.20571360E-09. + transposing abij + The total correlation energy is -0.094163408203 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.62971624E-09. + Largest element of DIIS residual : -0.68981702E-10. + transposing abij + The total correlation energy is -0.094163408221 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.18449352E-09. + Largest element of DIIS residual : -0.24973864E-10. + transposing abij + The total correlation energy is -0.094163408241 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21170287E-09. + Largest element of DIIS residual : -0.52115080E-11. + transposing abij + The total correlation energy is -0.094163408264 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.71650394E-11. + Largest element of DIIS residual : -0.46507150E-11. + Amplitude equations converged in 20iterations. + The total correlation energy is -0.094163408265 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 3 ] 0.01180 [ 1 13 ]-0.01083 [ 1 9 ] 0.00955 +[ 1 6 ]-0.00942 [ 1 7 ] 0.00935 [ 1 18 ]-0.00568 +[ 1 5 ]-0.00548 [ 1 20 ] 0.00406 [ 1 29 ]-0.00147 +[ 2 45 ] 0.00066 [ 2 41 ] 0.00056 [ 2 54 ]-0.00051 +[ 2 42 ] 0.00045 [ 1 17 ]-0.00033 [ 1 12 ]-0.00027 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 63 symmetry allowed elements): 0.0246247124. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 142 112] 0.01042 [ 2 1 96 66] 0.01042 [ 2 1 93 66]-0.00984 +[ 2 1 139 112]-0.00984 [ 2 1 48 9]-0.00611 [ 2 1 92 66] 0.00601 +[ 2 1 138 112] 0.00601 [ 2 1 45 9]-0.00598 [ 2 1 145 112]-0.00579 +[ 2 1 99 66]-0.00579 [ 2 1 45 3]-0.00486 [ 2 1 41 9]-0.00449 +[ 2 1 48 3]-0.00448 [ 2 1 45 6] 0.00444 [ 2 1 48 6] 0.00422 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2210 symmetry allowed elements): 0.0311482526. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 13 ] 0.02029 [ 1 7 ]-0.01819 [ 1 19 ]-0.01105 +[ 1 4 ] 0.01040 [ 1 28 ] 0.00249 [ 1 18 ]-0.00167 +[ 1 2 ]-0.00127 [ 1 5 ] 0.00066 [ 1 16 ] 0.00042 +[ 1 8 ]-0.00031 [ 1 26 ] 0.00022 [ 1 11 ] 0.00022 +[ 1 38 ]-0.00013 [ 1 29 ] 0.00008 [ 1 36 ]-0.00004 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0313700988. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.13790 [ 1 1 66 66]-0.13790 [ 2 1 13 40] 0.02941 +[ 2 1 7 40]-0.02731 [ 2 1 142 112] 0.02608 [ 2 1 96 66] 0.02608 +[ 2 1 93 66]-0.02398 [ 2 1 139 112]-0.02398 [ 1 1 112 113]-0.01857 +[ 1 1 66 67]-0.01857 [ 1 1 67 66]-0.01756 [ 1 1 113 112]-0.01756 +[ 2 1 5 40] 0.01660 [ 2 1 112 142] 0.01615 [ 2 1 66 96] 0.01615 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9225 symmetry allowed elements): 0.2258681012. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.068465325302 -52.884299538262 DIIS + 1 -0.082320456189 -52.898154669149 DIIS + 2 -0.088395219227 -52.904229432187 DIIS + 3 -0.093791233169 -52.909625446130 DIIS + 4 -0.094062327081 -52.909896540041 DIIS + 5 -0.094167380080 -52.910001593040 DIIS + 6 -0.094160958858 -52.909995171818 DIIS + 7 -0.094162602915 -52.909996815875 DIIS + 8 -0.094163161582 -52.909997374542 DIIS + 9 -0.094163295906 -52.909997508866 DIIS + 10 -0.094163357137 -52.909997570097 DIIS + 11 -0.094163379005 -52.909997591965 DIIS + 12 -0.094163395191 -52.909997608151 DIIS + 13 -0.094163402304 -52.909997615264 DIIS + 14 -0.094163407690 -52.909997620650 DIIS + 15 -0.094163407010 -52.909997619970 DIIS + 16 -0.094163407576 -52.909997620536 DIIS + 17 -0.094163408203 -52.909997621163 DIIS + 18 -0.094163408221 -52.909997621182 DIIS + 19 -0.094163408241 -52.909997621202 DIIS + 20 -0.094163408265 -52.909997621225 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.81583421296026 a.u. + The correlation energy is -0.09416340826491 a.u. + The total energy is -52.90999762122517 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 1047.67/ 528.78 seconds. +--executable xvcc finished with status 0 in 528.89 seconds (walltime). + The final electronic energy is -52.909997621225173 a.u. + This computation required 859.28 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt b/N2+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..b1d931b --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt @@ -0,0 +1,1617 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra289 + Fri Mar 22 21:56:20 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 1.60 seconds. +--executable xjoda finished with status 0 in 1.92 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.350000000000000E-005 -9.500000000000001E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289000000000000E-004 -5.050000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650000000000000E-004 -2.126000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502100000000000E-003 -7.753000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129210000000000E-002 -2.506200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261280000000000E-002 -7.365200000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329720000000000E-002 -1.930160000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985600000000 -4.471730000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003500000000 -8.606640000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159300000000 -0.133296200000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482600000000 -0.105965400000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988400000000000E-002 0.134667300000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246600000000000E-003 0.433940000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040100000000000E-003 0.452949000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265000000000000E-004 0.134021600000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702400000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518940000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264700000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936500000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947920000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 480616 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112139 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362312 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108732 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063799. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 46.56/ 46.99 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 46.72/ 47.74 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 47.83 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.30/ 0.11 seconds. +--executable xvmol2ja finished with status 0 in 0.18 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.037317811707361 0.1074440621D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774706764697235 0.9493266174D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.815014615278336 0.3557492564D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815809394962848 0.4986222146D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815833676917713 0.1429884508D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815834205155596 0.1352901075D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815834212834950 0.1278163125D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815834212958563 0.2542912958D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815834212960397 0.3766985830D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815834212960389 0.1957914945D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815834212960375 0.5599737243D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815834212960304 0.8903076609D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -52.815834212960283 0.1168851682D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.815834212960262 0.1227989932D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1399616904 -466.4020690178 Ag Ag (1) + 2 2 -2.1529752169 -58.5854340791 Ag Ag (1) + 3 41 -1.7557394572 -47.7760995194 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 113 -1.0385015615 -28.2590641525 u B1u (5) + 5 67 -1.0385015615 -28.2590641525 u B3u (3) + 6 3 -0.3987135595 -10.8495475347 Ag Ag (1) + 7 42 -0.3168494364 -8.6219114952 Au B2u (2) + 8 114 -0.3067334111 -8.3466404512 u B1u (5) + 9 68 -0.3067334111 -8.3466404512 u B3u (3) + 10 4 -0.2156067979 -5.8669592420 g Ag (1) + 11 159 -0.2156067979 -5.8669592420 g B2g (7) + 12 93 -0.2133728038 -5.8061691720 g B1g (4) + 13 139 -0.2133728038 -5.8061691720 g B3g (6) + 14 5 -0.2125212926 -5.7829983740 Ag Ag (1) + 15 43 -0.1383059701 -3.7634967791 Au B2u (2) + 16 69 -0.1310659862 -3.5664868006 u B3u (3) + 17 115 -0.1310659862 -3.5664868006 u B1u (5) + 18 6 -0.1025388667 -2.7902244153 Ag Ag (1) + 19 116 0.0930211226 2.5312334318 u B1u (5) + 20 70 0.0930211226 2.5312334318 u B3u (3) + 21 44 0.0971650141 2.6439944524 u B2u (2) + 22 179 0.0971650141 2.6439944524 u Au (8) + 23 117 0.0996816547 2.7124757232 u B1u (5) + 24 71 0.0996816547 2.7124757232 u B3u (3) + 25 45 0.1005264488 2.7354637412 Au B2u (2) + 26 7 0.1414822519 3.8499277998 Ag Ag (1) + 27 94 0.1421841972 3.8690287038 g B1g (4) + 28 140 0.1421841972 3.8690287038 g B3g (6) + 29 160 0.1448154207 3.9406279347 g B2g (7) + 30 8 0.1448154207 3.9406279347 g Ag (1) + 31 46 0.2585115235 7.0344561793 Au B2u (2) + 32 72 0.2807796778 7.6404034647 u B3u (3) + 33 118 0.2807796778 7.6404034647 u B1u (5) + 34 9 0.7529330662 20.4883503383 Ag Ag (1) + 35 10 0.9579825550 26.0680305958 g Ag (1) + 36 161 0.9579825550 26.0680305958 g B2g (7) + 37 141 0.9645422582 26.2465291925 g B3g (6) + 38 95 0.9645422582 26.2465291925 g B1g (4) + 39 11 0.9692482640 26.3745861220 g Ag (1) + 40 162 0.9692482640 26.3745861220 g B2g (7) + 41 142 0.9720741664 26.4514828348 g B3g (6) + 42 96 0.9720741664 26.4514828348 g B1g (4) + 43 12 0.9730159534 26.4771101636 Ag Ag (1) + 44 119 1.0356388150 28.1811648596 u B1u (5) + 45 73 1.0356388150 28.1811648596 u B3u (3) + 46 180 1.0449808995 28.4353759007 u Au (8) + 47 47 1.0449808995 28.4353759007 u B2u (2) + 48 74 1.0506075955 28.5884860832 u B3u (3) + 49 120 1.0506075955 28.5884860832 u B1u (5) + 50 48 1.0524888458 28.6396775060 Au B2u (2) + 51 13 1.1236864395 30.5770625264 Ag Ag (1) + 52 143 1.1266683912 30.6582055589 g B3g (6) + 53 97 1.1266683912 30.6582055589 g B1g (4) + 54 14 1.1368574490 30.9354639157 g Ag (1) + 55 163 1.1368574490 30.9354639157 g B2g (7) + 56 49 1.5433658560 41.9971200345 Au B2u (2) + 57 75 1.5695129840 42.7086195586 u B3u (3) + 58 121 1.5695129840 42.7086195586 u B1u (5) + 59 122 2.6432742317 71.9271485513 u B1u (5) + 60 76 2.6432742317 71.9271485513 u B3u (3) + 61 50 2.6523337869 72.1736715793 B2u (2) + 62 181 2.6523337869 72.1736715793 Au (8) + 63 123 2.6594107793 72.3662463342 u B1u (5) + 64 77 2.6594107793 72.3662463342 u B3u (3) + 65 51 2.6644824057 72.5042523047 u B2u (2) + 66 182 2.6644824057 72.5042523047 u Au (8) + 67 124 2.6675320930 72.5872385150 u B1u (5) + 68 78 2.6675320930 72.5872385150 u B3u (3) + 69 52 2.6685497799 72.6149311823 Au B2u (2) + 70 125 3.2294019838 87.8764955337 u B1u (5) + 71 79 3.2294019838 87.8764955337 u B3u (3) + 72 53 3.2444780142 88.2867351760 u B2u (2) + 73 183 3.2444780142 88.2867351760 u Au (8) + 74 126 3.2535375631 88.5332580361 u B1u (5) + 75 80 3.2535375631 88.5332580361 u B3u (3) + 76 54 3.2565607186 88.6155222794 Au B2u (2) + 77 15 3.4026573871 92.5910147393 g Ag (1) + 78 164 3.4026573871 92.5910147393 g B2g (7) + 79 98 3.4178113959 93.0033762817 g B1g (4) + 80 144 3.4178113959 93.0033762817 g B3g (6) + 81 16 3.4285873735 93.2966055416 g Ag (1) + 82 165 3.4285873735 93.2966055416 g B2g (7) + 83 99 3.4350152294 93.4715163916 g B1g (4) + 84 145 3.4350152294 93.4715163916 g B3g (6) + 85 17 3.4371487655 93.5295728598 Ag Ag (1) + 86 18 3.6500967921 99.3241832579 Ag Ag (1) + 87 146 3.6670628151 99.7858522138 g B3g (6) + 88 100 3.6670628151 99.7858522138 g B1g (4) + 89 166 3.6690098574 99.8388339287 g B2g (7) + 90 19 3.6690098574 99.8388339287 g Ag (1) + 91 20 3.6730564681 99.9489478034 Ag Ag (1) + 92 55 5.0499202539 137.4153161674 Au B2u (2) + 93 81 5.0510961704 137.4473144836 u B3u (3) + 94 127 5.0510961704 137.4473144836 u B1u (5) + 95 21 6.2381959110 169.7499406578 XXXX XXXX (1) + 96 167 6.2381959110 169.7499406578 XXXX XXXX (7) + 97 147 6.2513182075 170.1070164988 XXXX XXXX (6) + 98 101 6.2513182075 170.1070164988 XXXX XXXX (4) + 99 22 6.2620916577 170.4001769840 g Ag (1) + 100 168 6.2620916577 170.4001769840 g B2g (7) + 101 148 6.2704942624 170.6288234805 g B3g (6) + 102 102 6.2704942624 170.6288234805 g B1g (4) + 103 23 6.2765086725 170.7924839005 g Ag (1) + 104 169 6.2765086725 170.7924839005 g B2g (7) + 105 149 6.2801223651 170.8908174760 g B3g (6) + 106 103 6.2801223651 170.8908174760 g B1g (4) + 107 24 6.2813277731 170.9236182951 Ag Ag (1) + 108 128 7.2962017148 198.5397422261 u B1u (5) + 109 82 7.2962017148 198.5397422261 u B3u (3) + 110 56 7.3153013388 199.0594694165 B2u (2) + 111 184 7.3153013388 199.0594694165 Au (8) + 112 83 7.3302107709 199.4651756898 u B3u (3) + 113 129 7.3302107709 199.4651756898 u B1u (5) + 114 57 7.3408895156 199.7557591074 u B2u (2) + 115 185 7.3408895156 199.7557591074 u Au (8) + 116 130 7.3473084597 199.9304274546 u B1u (5) + 117 84 7.3473084597 199.9304274546 u B3u (3) + 118 58 7.3494500609 199.9887033860 Au B2u (2) + 119 85 8.1414468588 221.5400319051 u B3u (3) + 120 131 8.1414468588 221.5400319051 u B1u (5) + 121 186 8.1668965913 222.2325543334 u Au (8) + 122 59 8.1668965913 222.2325543334 u B2u (2) + 123 132 8.1822137389 222.6493551089 u B1u (5) + 124 86 8.1822137389 222.6493551089 u B3u (3) + 125 60 8.1873280393 222.7885222978 Au B2u (2) + 126 170 8.9981500234 244.8521101767 g B2g (7) + 127 25 8.9981500234 244.8521101767 g Ag (1) + 128 150 9.0243456777 245.5649301710 g B3g (6) + 129 104 9.0243456777 245.5649301710 g B1g (4) + 130 26 9.0430242797 246.0732007699 g Ag (1) + 131 171 9.0430242797 246.0732007699 g B2g (7) + 132 105 9.0542163405 246.3777522285 g B1g (4) + 133 151 9.0542163405 246.3777522285 g B3g (6) + 134 27 9.0579443418 246.4791962993 Ag Ag (1) + 135 28 10.1082388442 275.0591626885 g Ag (1) + 136 172 10.1082388442 275.0591626885 g B2g (7) + 137 152 10.1296018055 275.6404784197 g B3g (6) + 138 106 10.1296018055 275.6404784197 g B1g (4) + 139 29 10.1368486078 275.8376739349 Ag Ag (1) + 140 30 13.5458543872 368.6014372115 Ag Ag (1) + 141 173 16.0732485106 437.3753277042 XXXX XXXX (7) + 142 31 16.0732485106 437.3753277042 XXXX XXXX (1) + 143 107 16.0975804615 438.0374337500 XXXX XXXX (4) + 144 153 16.0975804615 438.0374337500 XXXX XXXX (6) + 145 174 16.1175422628 438.5806219788 g B2g (7) + 146 32 16.1175422628 438.5806219788 g Ag (1) + 147 108 16.1331018080 439.0040187289 g B1g (4) + 148 154 16.1331018080 439.0040187289 g B3g (6) + 149 175 16.1442339063 439.3069385230 g B2g (7) + 150 33 16.1442339063 439.3069385230 g Ag (1) + 151 155 16.1509204445 439.4888884779 g B3g (6) + 152 109 16.1509204445 439.4888884779 g B1g (4) + 153 34 16.1531505062 439.5495715426 Ag Ag (1) + 154 133 16.7075852605 454.6365082128 u B1u (5) + 155 87 16.7075852605 454.6365082128 u B3u (3) + 156 61 16.7273950126 455.1755589714 Au B2u (2) + 157 134 18.8945852909 514.1478045339 u B1u (5) + 158 88 18.8945852909 514.1478045339 u B3u (3) + 159 187 18.9252788981 514.9830200486 Au (8) + 160 62 18.9252788981 514.9830200486 B2u (2) + 161 135 18.9491794390 515.6333868310 u B1u (5) + 162 89 18.9491794390 515.6333868310 u B3u (3) + 163 188 18.9662681003 516.0983929451 u Au (8) + 164 63 18.9662681003 516.0983929451 u B2u (2) + 165 136 18.9765285382 516.3775936540 u B1u (5) + 166 90 18.9765285382 516.3775936540 u B3u (3) + 167 64 18.9799499376 516.4706946637 Au B2u (2) + 168 137 19.5129568801 530.9745509323 u B1u (5) + 169 91 19.5129568801 530.9745509323 u B3u (3) + 170 189 19.5473546365 531.9105614706 u Au (8) + 171 65 19.5473546365 531.9105614706 u B2u (2) + 172 138 19.5680882285 532.4747511903 u B1u (5) + 173 92 19.5680882285 532.4747511903 u B3u (3) + 174 66 19.5750161585 532.6632697500 Au B2u (2) + 175 35 22.5227512516 612.8752195312 g Ag (1) + 176 176 22.5227512516 612.8752195312 g B2g (7) + 177 156 22.5576488777 613.8248322130 g B3g (6) + 178 110 22.5576488777 613.8248322130 g B1g (4) + 179 36 22.5826101341 614.5040625330 g Ag (1) + 180 177 22.5826101341 614.5040625330 g B2g (7) + 181 111 22.5976004739 614.9119704158 g B1g (4) + 182 157 22.5976004739 614.9119704158 g B3g (6) + 183 37 22.6025995032 615.0480009193 Ag Ag (1) + 184 38 26.6092431681 724.0743178297 g Ag (1) + 185 178 26.6092431681 724.0743178297 g B2g (7) + 186 158 26.6437186273 725.0124427690 g B3g (6) + 187 112 26.6437186273 725.0124427690 g B1g (4) + 188 39 26.6552879515 725.3272600859 Ag Ag (1) + 189 40 73.3372766505 1995.6087524488 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0956346637 -465.1958693014 Ag Ag (1) + 2 2 -1.9910766101 -54.1799490151 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 113 -0.9972178872 -27.1356782620 u B1u (5) + 4 67 -0.9972178872 -27.1356782620 u B3u (3) + 5 41 -0.9153060911 -24.9067449735 Au B2u (2) + 6 3 -0.3919843288 -10.6664358589 Ag Ag (1) + 7 114 -0.3040045269 -8.2723837367 u B1u (5) + 8 68 -0.3040045269 -8.2723837367 u B3u (3) + 9 42 -0.2926416197 -7.9631833132 Au B2u (2) + 10 159 -0.2147348184 -5.8432314736 g B2g (7) + 11 4 -0.2147348184 -5.8432314736 g Ag (1) + 12 139 -0.2070786193 -5.6348957030 g B3g (6) + 13 93 -0.2070786193 -5.6348957030 g B1g (4) + 14 5 -0.2045902347 -5.5671833176 Ag Ag (1) + 15 115 -0.1290472576 -3.5115544035 u B1u (5) + 16 69 -0.1290472576 -3.5115544035 u B3u (3) + 17 43 -0.1204666907 -3.2780653073 Au B2u (2) + 18 6 -0.0956095219 -2.6016673572 Ag Ag (1) + 19 70 0.0931794638 2.5355421133 u B3u (3) + 20 116 0.0931794638 2.5355421133 u B1u (5) + 21 44 0.0979868689 2.6663582579 u B2u (2) + 22 179 0.0979868689 2.6663582579 u Au (8) + 23 71 0.1008954738 2.7455054221 u B3u (3) + 24 117 0.1008954738 2.7455054221 u B1u (5) + 25 45 0.1018717483 2.7720712008 Au B2u (2) + 26 160 0.1479755576 4.0266196317 g B2g (7) + 27 7 0.1479755576 4.0266196317 g Ag (1) + 28 94 0.1652625744 4.4970232736 g B1g (4) + 29 140 0.1652625744 4.4970232736 g B3g (6) + 30 8 0.1709131423 4.6507830445 Ag Ag (1) + 31 72 0.2870601461 7.8113036951 u B3u (3) + 32 118 0.2870601461 7.8113036951 u B1u (5) + 33 46 0.3122495837 8.4967431395 Au B2u (2) + 34 9 0.7738779585 21.0582898337 Ag Ag (1) + 35 10 0.9582313913 26.0748017750 g Ag (1) + 36 161 0.9582313913 26.0748017750 g B2g (7) + 37 141 0.9656429238 26.2764798280 g B3g (6) + 38 95 0.9656429238 26.2764798280 g B1g (4) + 39 11 0.9709876778 26.4219179781 g Ag (1) + 40 162 0.9709876778 26.4219179781 g B2g (7) + 41 96 0.9742166799 26.5097835916 g B1g (4) + 42 142 0.9742166799 26.5097835916 g B3g (6) + 43 12 0.9752968987 26.5391778398 Ag Ag (1) + 44 119 1.0371401324 28.2220177829 u B1u (5) + 45 73 1.0371401324 28.2220177829 u B3u (3) + 46 180 1.0527136841 28.6457956672 u Au (8) + 47 47 1.0527136841 28.6457956672 u B2u (2) + 48 74 1.0620791027 28.9006416638 u B3u (3) + 49 120 1.0620791027 28.9006416638 u B1u (5) + 50 48 1.0652187342 28.9860753820 Au B2u (2) + 51 163 1.1447154218 31.1492902274 g B2g (7) + 52 13 1.1447154218 31.1492902274 g Ag (1) + 53 143 1.1803554455 32.1191045754 g B3g (6) + 54 97 1.1803554455 32.1191045754 g B1g (4) + 55 14 1.1921510653 32.4400797082 Ag Ag (1) + 56 75 1.5814743505 43.0341048875 u B3u (3) + 57 121 1.5814743505 43.0341048875 u B1u (5) + 58 49 1.6320060027 44.4091410500 Au B2u (2) + 59 122 2.6436541285 71.9374860681 u B1u (5) + 60 76 2.6436541285 71.9374860681 u B3u (3) + 61 50 2.6538636443 72.2153011155 B2u (2) + 62 181 2.6538636443 72.2153011155 Au (8) + 63 77 2.6618421772 72.4324080343 u B3u (3) + 64 123 2.6618421772 72.4324080343 u B1u (5) + 65 51 2.6675619454 72.5880508383 u B2u (2) + 66 182 2.6675619454 72.5880508383 u Au (8) + 67 124 2.6710022922 72.6816674353 u B1u (5) + 68 78 2.6710022922 72.6816674353 u B3u (3) + 69 52 2.6721505050 72.7129118932 Au B2u (2) + 70 125 3.2338642344 87.9979195456 u B1u (5) + 71 79 3.2338642344 87.9979195456 u B3u (3) + 72 53 3.2666765125 88.8907870249 u B2u (2) + 73 183 3.2666765125 88.8907870249 u Au (8) + 74 126 3.2865135016 89.4305789401 u B1u (5) + 75 80 3.2865135016 89.4305789401 u B3u (3) + 76 54 3.2931611382 89.6114703294 Au B2u (2) + 77 15 3.4043815482 92.6379315479 g Ag (1) + 78 164 3.4043815482 92.6379315479 g B2g (7) + 79 98 3.4253392021 93.2082183029 g B1g (4) + 80 144 3.4253392021 93.2082183029 g B3g (6) + 81 16 3.4404300122 93.6188601230 g Ag (1) + 82 165 3.4404300122 93.6188601230 g B2g (7) + 83 145 3.4495448274 93.8668868538 g B3g (6) + 84 99 3.4495448274 93.8668868538 g B1g (4) + 85 17 3.4525936660 93.9498499690 Ag Ag (1) + 86 18 3.6803297396 100.1468635815 g Ag (1) + 87 166 3.6803297396 100.1468635815 g B2g (7) + 88 19 3.6897318076 100.4027068587 Ag Ag (1) + 89 146 3.7363780716 101.6720162345 g B3g (6) + 90 100 3.7363780716 101.6720162345 g B1g (4) + 91 20 3.7568637431 102.2294596939 Ag Ag (1) + 92 81 5.0668759707 137.8767046796 u B3u (3) + 93 127 5.0668759707 137.8767046796 u B1u (5) + 94 55 5.1438194127 139.9704421780 Au B2u (2) + 95 21 6.2388427130 169.7675410369 XXXX XXXX (1) + 96 167 6.2388427130 169.7675410369 XXXX XXXX (7) + 97 101 6.2537833771 170.1740971757 XXXX XXXX (4) + 98 147 6.2537833771 170.1740971757 XXXX XXXX (6) + 99 22 6.2660590904 170.5081363165 g Ag (1) + 100 168 6.2660590904 170.5081363165 g B2g (7) + 101 148 6.2756394179 170.7688302803 g B3g (6) + 102 102 6.2756394179 170.7688302803 g B1g (4) + 103 23 6.2825001557 170.9555204466 g Ag (1) + 104 169 6.2825001557 170.9555204466 g B2g (7) + 105 149 6.2866237183 171.0677282912 g B3g (6) + 106 103 6.2866237183 171.0677282912 g B1g (4) + 107 24 6.2879994321 171.1051633666 Ag Ag (1) + 108 82 7.2978695083 198.5851251944 u B3u (3) + 109 128 7.2978695083 198.5851251944 u B1u (5) + 110 56 7.3219434358 199.2402100659 B2u (2) + 111 184 7.3219434358 199.2402100659 Au (8) + 112 83 7.3407593480 199.7522170668 u B3u (3) + 113 129 7.3407593480 199.7522170668 u B1u (5) + 114 57 7.3542497576 200.1193097724 u B2u (2) + 115 185 7.3542497576 200.1193097724 u Au (8) + 116 130 7.3623645629 200.3401248506 u B1u (5) + 117 84 7.3623645629 200.3401248506 u B3u (3) + 118 58 7.3650729616 200.4138241263 Au B2u (2) + 119 85 8.1482859565 221.7261332138 u B3u (3) + 120 131 8.1482859565 221.7261332138 u B1u (5) + 121 186 8.1989875898 223.1057947992 u Au (8) + 122 59 8.1989875898 223.1057947992 u B2u (2) + 123 132 8.2296915899 223.9412931169 u B1u (5) + 124 86 8.2296915899 223.9412931169 u B3u (3) + 125 60 8.2399792556 224.2212347321 Au B2u (2) + 126 170 9.0021120095 244.9599213009 g B2g (7) + 127 25 9.0021120095 244.9599213009 g Ag (1) + 128 150 9.0412091072 246.0238074163 g B3g (6) + 129 104 9.0412091072 246.0238074163 g B1g (4) + 130 26 9.0692567925 246.7870237336 g Ag (1) + 131 171 9.0692567925 246.7870237336 g B2g (7) + 132 105 9.0861457435 247.2465954559 g B1g (4) + 133 151 9.0861457435 247.2465954559 g B3g (6) + 134 27 9.0917865451 247.4000894701 Ag Ag (1) + 135 28 10.1194783389 275.3650048867 g Ag (1) + 136 172 10.1194783389 275.3650048867 g B2g (7) + 137 152 10.1892852027 277.2645462237 g B3g (6) + 138 106 10.1892852027 277.2645462237 g B1g (4) + 139 29 10.2129820619 277.9093705438 Ag Ag (1) + 140 30 13.5762354726 369.4281485724 Ag Ag (1) + 141 173 16.0750475660 437.4242824907 XXXX XXXX (7) + 142 31 16.0750475660 437.4242824907 XXXX XXXX (1) + 143 107 16.1044309354 438.2238446217 XXXX XXXX (4) + 144 153 16.1044309354 438.2238446217 XXXX XXXX (6) + 145 32 16.1285580252 438.8803761126 g Ag (1) + 146 174 16.1285580252 438.8803761126 g B2g (7) + 147 108 16.1473777502 439.3924868650 g B1g (4) + 148 154 16.1473777502 439.3924868650 g B3g (6) + 149 175 16.1608497119 439.7590775798 g B2g (7) + 150 33 16.1608497119 439.7590775798 g Ag (1) + 151 155 16.1689446851 439.9793529992 g B3g (6) + 152 109 16.1689446851 439.9793529992 g B1g (4) + 153 34 16.1716449832 440.0528318468 Ag Ag (1) + 154 133 16.7196220845 454.9640468440 u B1u (5) + 155 87 16.7196220845 454.9640468441 u B3u (3) + 156 61 16.7927046082 456.9527234160 Au B2u (2) + 157 134 18.8977663275 514.2343649422 u B1u (5) + 158 88 18.8977663275 514.2343649422 u B3u (3) + 159 187 18.9379418011 515.3275951564 Au (8) + 160 62 18.9379418011 515.3275951564 B2u (2) + 161 135 18.9692027261 516.1782481727 u B1u (5) + 162 89 18.9692027261 516.1782481727 u B3u (3) + 163 188 18.9915513141 516.7863841694 u Au (8) + 164 63 18.9915513141 516.7863841694 u B2u (2) + 165 136 19.0049708710 517.1515488757 u B1u (5) + 166 90 19.0049708710 517.1515488757 u B3u (3) + 167 64 19.0094460182 517.2733238236 Au B2u (2) + 168 137 19.5197398805 531.1591257569 u B1u (5) + 169 91 19.5197398805 531.1591257569 u B3u (3) + 170 189 19.5780009622 532.7444903891 u Au (8) + 171 65 19.5780009622 532.7444903891 u B2u (2) + 172 138 19.6132447610 533.7035229099 u B1u (5) + 173 92 19.6132447610 533.7035229099 u B3u (3) + 174 66 19.6250461399 534.0246547554 Au B2u (2) + 175 35 22.5274745124 613.0037459912 g Ag (1) + 176 176 22.5274745124 613.0037459912 g B2g (7) + 177 156 22.5774657036 614.3640754615 g B3g (6) + 178 110 22.5774657036 614.3640754615 g B1g (4) + 179 36 22.6132958046 615.3390620766 g Ag (1) + 180 177 22.6132958046 615.3390620766 g B2g (7) + 181 157 22.6348443951 615.9254290338 g B3g (6) + 182 111 22.6348443951 615.9254290338 g B1g (4) + 183 37 22.6420358588 616.1211187101 Ag Ag (1) + 184 38 26.6169618636 724.2843542133 g Ag (1) + 185 178 26.6169618636 724.2843542133 g B2g (7) + 186 158 26.6811047069 726.0297697158 g B3g (6) + 187 112 26.6811047069 726.0297697158 g B1g (4) + 188 39 26.7027204217 726.6179632177 Ag Ag (1) + 189 40 73.3480605491 1995.9021972480 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 8.15/ 3.54 seconds. +--executable xvscf finished with status 0 in 3.63 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480616 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114658 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362312 AO integrals were read. + 2640590 MO integrals (Spin case AAAA) were written to HF2AA. + 2640590 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112139 AO integrals were read. + 4892089 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768910 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108732 AO integrals were read. + 11732411 MO integrals (Spin case AAAA) were written to HF2AA. + 11732403 MO integrals (Spin case BBBB) were written to HF2BB. + 23464834 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1529752 1 95 0.9720742 4 + 2 -1.7557395 2 96 1.1266684 4 + 3 -0.3987136 1 97 3.4178114 4 + 4 -0.2156068 1 98 3.4350152 4 + 5 -0.2125213 1 99 3.6670628 4 + 6 -0.1025389 1 100 6.2513182 4 + 7 0.1414823 1 101 6.2704943 4 + 8 0.1448154 1 102 6.2801224 4 + 9 0.7529331 1 103 9.0243457 4 + 10 0.9579826 1 104 9.0542163 4 + 11 0.9692483 1 105 10.1296018 4 + 12 0.9730160 1 106 16.0975805 4 + 13 1.1236864 1 107 16.1331018 4 + 14 1.1368574 1 108 16.1509204 4 + 15 3.4026574 1 109 22.5576489 4 + 16 3.4285874 1 110 22.5976005 4 + 17 3.4371488 1 111 26.6437186 4 + 18 3.6500968 1 112 -1.0385016 5 + 19 3.6690099 1 113 -0.3067334 5 + 20 3.6730565 1 114 -0.1310660 5 + 21 6.2381959 1 115 0.0930211 5 + 22 6.2620917 1 116 0.0996817 5 + 23 6.2765087 1 117 0.2807797 5 + 24 6.2813278 1 118 1.0356388 5 + 25 8.9981500 1 119 1.0506076 5 + 26 9.0430243 1 120 1.5695130 5 + 27 9.0579443 1 121 2.6432742 5 + 28 10.1082388 1 122 2.6594108 5 + 29 10.1368486 1 123 2.6675321 5 + 30 13.5458544 1 124 3.2294020 5 + 31 16.0732485 1 125 3.2535376 5 + 32 16.1175423 1 126 5.0510962 5 + 33 16.1442339 1 127 7.2962017 5 + 34 16.1531505 1 128 7.3302108 5 + 35 22.5227513 1 129 7.3473085 5 + 36 22.5826101 1 130 8.1414469 5 + 37 22.6025995 1 131 8.1822137 5 + 38 26.6092432 1 132 16.7075853 5 + 39 26.6552880 1 133 18.8945853 5 + 40 73.3372767 1 134 18.9491794 5 + 41 -0.3168494 2 135 18.9765285 5 + 42 -0.1383060 2 136 19.5129569 5 + 43 0.0971650 2 137 19.5680882 5 + 44 0.1005264 2 138 -0.2133728 6 + 45 0.2585115 2 139 0.1421842 6 + 46 1.0449809 2 140 0.9645423 6 + 47 1.0524888 2 141 0.9720742 6 + 48 1.5433659 2 142 1.1266684 6 + 49 2.6523338 2 143 3.4178114 6 + 50 2.6644824 2 144 3.4350152 6 + 51 2.6685498 2 145 3.6670628 6 + 52 3.2444780 2 146 6.2513182 6 + 53 3.2565607 2 147 6.2704943 6 + 54 5.0499203 2 148 6.2801224 6 + 55 7.3153013 2 149 9.0243457 6 + 56 7.3408895 2 150 9.0542163 6 + 57 7.3494501 2 151 10.1296018 6 + 58 8.1668966 2 152 16.0975805 6 + 59 8.1873280 2 153 16.1331018 6 + 60 16.7273950 2 154 16.1509204 6 + 61 18.9252789 2 155 22.5576489 6 + 62 18.9662681 2 156 22.5976005 6 + 63 18.9799499 2 157 26.6437186 6 + 64 19.5473546 2 158 -0.2156068 7 + 65 19.5750162 2 159 0.1448154 7 + 66 -1.0385016 3 160 0.9579826 7 + 67 -0.3067334 3 161 0.9692483 7 + 68 -0.1310660 3 162 1.1368574 7 + 69 0.0930211 3 163 3.4026574 7 + 70 0.0996817 3 164 3.4285874 7 + 71 0.2807797 3 165 3.6690099 7 + 72 1.0356388 3 166 6.2381959 7 + 73 1.0506076 3 167 6.2620917 7 + 74 1.5695130 3 168 6.2765087 7 + 75 2.6432742 3 169 8.9981500 7 + 76 2.6594108 3 170 9.0430243 7 + 77 2.6675321 3 171 10.1082388 7 + 78 3.2294020 3 172 16.0732485 7 + 79 3.2535376 3 173 16.1175423 7 + 80 5.0510962 3 174 16.1442339 7 + 81 7.2962017 3 175 22.5227513 7 + 82 7.3302108 3 176 22.5826101 7 + 83 7.3473085 3 177 26.6092432 7 + 84 8.1414469 3 178 0.0971650 8 + 85 8.1822137 3 179 1.0449809 8 + 86 16.7075853 3 180 2.6523338 8 + 87 18.8945853 3 181 2.6644824 8 + 88 18.9491794 3 182 3.2444780 8 + 89 18.9765285 3 183 7.3153013 8 + 90 19.5129569 3 184 7.3408895 8 + 91 19.5680882 3 185 8.1668966 8 + 92 -0.2133728 4 186 18.9252789 8 + 93 0.1421842 4 187 18.9662681 8 + 94 0.9645423 4 188 19.5473546 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9910766 1 95 0.9742167 4 + 2 -0.3919843 1 96 1.1803554 4 + 3 -0.2147348 1 97 3.4253392 4 + 4 -0.2045902 1 98 3.4495448 4 + 5 -0.0956095 1 99 3.7363781 4 + 6 0.1479756 1 100 6.2537834 4 + 7 0.1709131 1 101 6.2756394 4 + 8 0.7738780 1 102 6.2866237 4 + 9 0.9582314 1 103 9.0412091 4 + 10 0.9709877 1 104 9.0861457 4 + 11 0.9752969 1 105 10.1892852 4 + 12 1.1447154 1 106 16.1044309 4 + 13 1.1921511 1 107 16.1473778 4 + 14 3.4043815 1 108 16.1689447 4 + 15 3.4404300 1 109 22.5774657 4 + 16 3.4525937 1 110 22.6348444 4 + 17 3.6803297 1 111 26.6811047 4 + 18 3.6897318 1 112 -0.9972179 5 + 19 3.7568637 1 113 -0.3040045 5 + 20 6.2388427 1 114 -0.1290473 5 + 21 6.2660591 1 115 0.0931795 5 + 22 6.2825002 1 116 0.1008955 5 + 23 6.2879994 1 117 0.2870601 5 + 24 9.0021120 1 118 1.0371401 5 + 25 9.0692568 1 119 1.0620791 5 + 26 9.0917865 1 120 1.5814744 5 + 27 10.1194783 1 121 2.6436541 5 + 28 10.2129821 1 122 2.6618422 5 + 29 13.5762355 1 123 2.6710023 5 + 30 16.0750476 1 124 3.2338642 5 + 31 16.1285580 1 125 3.2865135 5 + 32 16.1608497 1 126 5.0668760 5 + 33 16.1716450 1 127 7.2978695 5 + 34 22.5274745 1 128 7.3407593 5 + 35 22.6132958 1 129 7.3623646 5 + 36 22.6420359 1 130 8.1482860 5 + 37 26.6169619 1 131 8.2296916 5 + 38 26.7027204 1 132 16.7196221 5 + 39 73.3480605 1 133 18.8977663 5 + 40 -0.9153061 2 134 18.9692027 5 + 41 -0.2926416 2 135 19.0049709 5 + 42 -0.1204667 2 136 19.5197399 5 + 43 0.0979869 2 137 19.6132448 5 + 44 0.1018717 2 138 -0.2070786 6 + 45 0.3122496 2 139 0.1652626 6 + 46 1.0527137 2 140 0.9656429 6 + 47 1.0652187 2 141 0.9742167 6 + 48 1.6320060 2 142 1.1803554 6 + 49 2.6538636 2 143 3.4253392 6 + 50 2.6675619 2 144 3.4495448 6 + 51 2.6721505 2 145 3.7363781 6 + 52 3.2666765 2 146 6.2537834 6 + 53 3.2931611 2 147 6.2756394 6 + 54 5.1438194 2 148 6.2866237 6 + 55 7.3219434 2 149 9.0412091 6 + 56 7.3542498 2 150 9.0861457 6 + 57 7.3650730 2 151 10.1892852 6 + 58 8.1989876 2 152 16.1044309 6 + 59 8.2399793 2 153 16.1473778 6 + 60 16.7927046 2 154 16.1689447 6 + 61 18.9379418 2 155 22.5774657 6 + 62 18.9915513 2 156 22.6348444 6 + 63 19.0094460 2 157 26.6811047 6 + 64 19.5780010 2 158 -0.2147348 7 + 65 19.6250461 2 159 0.1479756 7 + 66 -0.9972179 3 160 0.9582314 7 + 67 -0.3040045 3 161 0.9709877 7 + 68 -0.1290473 3 162 1.1447154 7 + 69 0.0931795 3 163 3.4043815 7 + 70 0.1008955 3 164 3.4404300 7 + 71 0.2870601 3 165 3.6803297 7 + 72 1.0371401 3 166 6.2388427 7 + 73 1.0620791 3 167 6.2660591 7 + 74 1.5814744 3 168 6.2825002 7 + 75 2.6436541 3 169 9.0021120 7 + 76 2.6618422 3 170 9.0692568 7 + 77 2.6710023 3 171 10.1194783 7 + 78 3.2338642 3 172 16.0750476 7 + 79 3.2865135 3 173 16.1285580 7 + 80 5.0668760 3 174 16.1608497 7 + 81 7.2978695 3 175 22.5274745 7 + 82 7.3407593 3 176 22.6132958 7 + 83 7.3623646 3 177 26.6169619 7 + 84 8.1482860 3 178 0.0979869 8 + 85 8.2296916 3 179 1.0527137 8 + 86 16.7196221 3 180 2.6538636 8 + 87 18.8977663 3 181 2.6675619 8 + 88 18.9692027 3 182 3.2666765 8 + 89 19.0049709 3 183 7.3219434 8 + 90 19.5197399 3 184 7.3542498 8 + 91 19.6132448 3 185 8.1989876 8 + 92 -0.2070786 4 186 18.9379418 8 + 93 0.1652626 4 187 18.9915513 8 + 94 0.9656429 4 188 19.5780010 8 +------------------------------------------------------------------------ + -2.15297521694907 -1.75573945716506 -0.398713559514579 + -0.215606797923845 -0.212521292615150 -0.102538866704831 + 0.141482251864569 0.144815420691998 0.752933066177890 + 0.957982555041704 0.969248264019860 0.973015953447343 + 1.12368643949132 1.13685744899142 3.40265738710364 + 3.42858737353388 3.43714876546093 3.65009679213471 + 3.66900985742060 3.67305646810216 6.23819591097271 + 6.26209165771261 6.27650867248760 6.28132777310729 + 8.99815002337338 9.04302427968052 9.05794434175370 + 10.1082388442075 10.1368486078106 13.5458543872290 + 16.0732485105540 16.1175422628031 16.1442339062761 + 16.1531505062162 22.5227512516398 22.5826101341482 + 22.6025995032383 26.6092431680525 26.6552879515098 + 73.3372766505062 -0.316849436444505 -0.138305970105964 + 9.716501412447615E-002 0.100526448837783 0.258511523500808 + 1.04498089945442 1.05248884575111 1.54336585601443 + 2.65233378686891 2.66448240572400 2.66854977988094 + 3.24447801415410 3.25656071860824 5.04992025386546 + 7.31530133879650 7.34088951564964 7.34945006088811 + 8.16689659127796 8.18732803925822 16.7273950126123 + 18.9252788981165 18.9662681003250 18.9799499375574 + 19.5473546365369 19.5750161584933 -1.03850156153924 + -0.306733411105559 -0.131065986177074 9.302112261629146E-002 + 9.968165467136009E-002 0.280779677843540 1.03563881502707 + 1.05060759546622 1.56951298398718 2.64327423174180 + 2.65941077932239 2.66753209302117 3.22940198379120 + 3.25353756310907 5.05109617042198 7.29620171483602 + 7.33021077090111 7.34730845968851 8.14144685878491 + 8.18221373886096 16.7075852605423 18.8945852908709 + 18.9491794390348 18.9765285381997 19.5129568801103 + 19.5680882284856 -0.213372803825436 0.142184197214066 + 0.964542258166367 0.972074166386445 1.12666839124812 + 3.41781139586115 3.43501522938513 3.66706281510739 + 6.25131820746667 6.27049426235750 6.28012236511192 + 9.02434567773517 9.05421634052120 10.1296018055348 + 16.0975804614900 16.1331018080063 16.1509204444883 + 22.5576488776761 22.5976004739189 26.6437186272916 + -1.03850156153926 -0.306733411105564 -0.131065986177061 + 9.302112261629115E-002 9.968165467135970E-002 0.280779677843642 + 1.03563881502707 1.05060759546622 1.56951298398740 + 2.64327423174177 2.65941077932239 2.66753209302116 + 3.22940198379118 3.25353756310906 5.05109617042270 + 7.29620171483601 7.33021077090111 7.34730845968848 + 8.14144685878495 8.18221373886086 16.7075852605409 + 18.8945852908708 18.9491794390346 18.9765285381996 + 19.5129568801099 19.5680882284856 -0.213372803825412 + 0.142184197214076 0.964542258166360 0.972074166386438 + 1.12666839124809 3.41781139586115 3.43501522938513 + 3.66706281510728 6.25131820746667 6.27049426235748 + 6.28012236511187 9.02434567773511 9.05421634052122 + 10.1296018055346 16.0975804614901 16.1331018080064 + 16.1509204444883 22.5576488776761 22.5976004739190 + 26.6437186272915 -0.215606797923832 0.144815420691970 + 0.957982555041720 0.969248264019872 1.13685744899145 + 3.40265738710365 3.42858737353392 3.66900985742060 + 6.23819591097272 6.26209165771262 6.27650867248762 + 8.99815002337334 9.04302427968058 10.1082388442075 + 16.0732485105538 16.1175422628031 16.1442339062760 + 22.5227512516399 22.5826101341483 26.6092431680529 + 9.716501412447998E-002 1.04498089945441 2.65233378686894 + 2.66448240572404 3.24447801415411 7.31530133879654 + 7.34088951564974 8.16689659127792 18.9252788981164 + 18.9662681003250 19.5473546365367 + -1.99107661005919 -0.391984328841430 -0.214734818429769 + -0.204590234748418 -9.560952190404376E-002 0.147975557599987 + 0.170913142345088 0.773877958506588 0.958231391317130 + 0.970987677828201 0.975296898715892 1.14471542183251 + 1.19215106528447 3.40438154819905 3.44043001220680 + 3.45259366596634 3.68032973955787 3.68973180756110 + 3.75686374305610 6.23884271304133 6.26605909042058 + 6.28250015567425 6.28799943212796 9.00211200952293 + 9.06925679249547 9.09178654511376 10.1194783388582 + 10.2129820619033 13.5762354725547 16.0750475659657 + 16.1285580251889 16.1608497118809 16.1716449832106 + 22.5274745124194 22.6132958046020 22.6420358587907 + 26.6169618635878 26.7027204216926 73.3480605491013 + -0.915306091109658 -0.292641619728034 -0.120466690691525 + 9.798686890492631E-002 0.101871748306959 0.312249583734222 + 1.05271368405169 1.06521873423060 1.63200600267990 + 2.65386364426901 2.66756194535536 2.67215050496877 + 3.26667651248115 3.29316113819503 5.14381941265217 + 7.32194343584427 7.35424975756412 7.36507296157267 + 8.19898758984700 8.23997925559830 16.7927046081762 + 18.9379418010909 18.9915513141253 19.0094460182262 + 19.5780009622411 19.6250461398972 -0.997217887201447 + -0.304004526895041 -0.129047257607236 9.317946375822636E-002 + 0.100895473844235 0.287060146125327 1.03714013242199 + 1.06207910266840 1.58147435045456 2.64365412851974 + 2.66184217720991 2.67100229219733 3.23386423439389 + 3.28651350155598 5.06687597072286 7.29786950833205 + 7.34075934804394 7.36236456286169 8.14828595645141 + 8.22969158991220 16.7196220844870 18.8977663275366 + 18.9692027261163 19.0049708709655 19.5197398805136 + 19.6132447610121 -0.207078619274732 0.165262574397875 + 0.965642923835233 0.974216679905524 1.18035544548602 + 3.42533920208261 3.44954482739823 3.73637807163118 + 6.25378337713096 6.27563941788833 6.28662371833523 + 9.04120910722765 9.08614574354452 10.1892852027393 + 16.1044309353902 16.1473777501874 16.1689446850839 + 22.5774657036162 22.6348443950778 26.6811047069301 + -0.997217887201459 -0.304004526895041 -0.129047257607246 + 9.317946375822835E-002 0.100895473844236 0.287060146125475 + 1.03714013242199 1.06207910266840 1.58147435045473 + 2.64365412851972 2.66184217720991 2.67100229219731 + 3.23386423439385 3.28651350155597 5.06687597072343 + 7.29786950833205 7.34075934804396 7.36236456286167 + 8.14828595645142 8.22969158991213 16.7196220844841 + 18.8977663275365 18.9692027261162 19.0049708709654 + 19.5197398805133 19.6132447610121 -0.207078619274733 + 0.165262574397878 0.965642923835223 0.974216679905528 + 1.18035544548599 3.42533920208262 3.44954482739823 + 3.73637807163107 6.25378337713096 6.27563941788831 + 6.28662371833519 9.04120910722757 9.08614574354454 + 10.1892852027393 16.1044309353903 16.1473777501875 + 16.1689446850838 22.5774657036162 22.6348443950778 + 26.6811047069301 -0.214734818429773 0.147975557599965 + 0.958231391317140 0.970987677828203 1.14471542183250 + 3.40438154819906 3.44043001220683 3.68032973955788 + 6.23884271304136 6.26605909042059 6.28250015567430 + 9.00211200952288 9.06925679249552 10.1194783388583 + 16.0750475659655 16.1285580251889 16.1608497118808 + 22.5274745124195 22.6132958046020 26.6169618635881 + 9.798686890492816E-002 1.05271368405168 2.65386364426903 + 2.66756194535538 3.26667651248118 7.32194343584430 + 7.35424975756422 8.19898758984698 18.9379418010907 + 18.9915513141252 19.5780009622409 + @CHECKOUT-I, Total execution time (CPU/WALL): 53.50/ 198.34 seconds. +--executable xvtran finished with status 0 in 198.43 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988603 + PPPH 818402 + PPHH 9348 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823684 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399619 + PPPH 419039 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823677 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 38368327 + PPPH1H 827628 + PPPH2H 414544 + PPHH 9225 + PHPH1P 2464 + PHPH2P 7228 + PHHH1P 63 + PHHH2P 102 + HHHH 2 + + TOTAL 39629583 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815834212960 a.u. + E2(AA) = -0.004393615194 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.060580548098 a.u. + E2(SINGLE) = -0.003449437752 a.u. + E2(TOT) = -0.064974163292 a.u. + Total MP2 energy = -52.884257814004 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 142 112] 0.01034 [ 2 1 96 66] 0.01034 [ 2 1 93 66]-0.00915 +[ 2 1 139 112]-0.00915 [ 2 1 145 112]-0.00625 [ 2 1 99 66]-0.00625 +[ 2 1 92 66] 0.00542 [ 2 1 138 112] 0.00542 [ 2 1 48 9]-0.00505 +[ 2 1 45 9]-0.00478 [ 2 1 45 3]-0.00392 [ 2 1 48 3]-0.00370 +[ 2 1 45 6] 0.00357 [ 2 1 41 9]-0.00353 [ 2 1 48 6] 0.00347 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2210 symmetry allowed elements): 0.0287691599. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.07169 [ 1 1 66 66]-0.07169 [ 2 1 13 40] 0.02206 +[ 2 1 142 112] 0.01986 [ 2 1 96 66] 0.01986 [ 2 1 7 40]-0.01888 +[ 2 1 93 66]-0.01696 [ 2 1 139 112]-0.01696 [ 2 1 145 112]-0.01192 +[ 2 1 99 66]-0.01192 [ 2 1 5 40] 0.01098 [ 2 1 20 40]-0.01046 +[ 1 1 66 67]-0.01031 [ 1 1 112 113]-0.01031 [ 2 1 92 66] 0.00983 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9225 symmetry allowed elements): 0.1325356000. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 15.22/ 41.84 seconds. +--executable xintprc finished with status 0 in 41.99 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.068465325302 a.u. + The total correlation energy is -0.081708834771 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.30409339E-01. + Largest element of DIIS residual : -0.30409339E-01. + The total correlation energy is -0.087417081275 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15789799E-01. + Largest element of DIIS residual : -0.26535444E-02. + The total correlation energy is -0.092345641389 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.12610948E-02. + Largest element of DIIS residual : 0.24163028E-03. + The total correlation energy is -0.092597313442 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.25809799E-03. + Largest element of DIIS residual : -0.80825790E-04. + The total correlation energy is -0.092659234158 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.35312039E-04. + Largest element of DIIS residual : 0.18738249E-04. + The total correlation energy is -0.092649823706 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.85132435E-05. + Largest element of DIIS residual : 0.48118126E-05. + The total correlation energy is -0.092650000828 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.21087732E-05. + Largest element of DIIS residual : 0.70871980E-06. + The total correlation energy is -0.092649951679 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.35791341E-06. + Largest element of DIIS residual : 0.15180699E-06. + The total correlation energy is -0.092649947266 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.66092286E-07. + Largest element of DIIS residual : -0.25184373E-07. + The total correlation energy is -0.092649936982 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.99372674E-08. + Largest element of DIIS residual : 0.72208292E-08. + The total correlation energy is -0.092649934957 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27162723E-08. + Largest element of DIIS residual : 0.14798251E-08. + The total correlation energy is -0.092649934806 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.68256654E-09. + Largest element of DIIS residual : -0.32317618E-09. + The total correlation energy is -0.092649934948 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.14385446E-09. + Largest element of DIIS residual : -0.81928782E-10. + The total correlation energy is -0.092649934979 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.38996141E-10. + Largest element of DIIS residual : -0.23078326E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.092649934984 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 3 ] 0.01161 [ 1 13 ]-0.01063 [ 1 9 ] 0.00943 +[ 1 6 ]-0.00929 [ 1 7 ] 0.00908 [ 1 18 ]-0.00563 +[ 1 5 ]-0.00529 [ 1 20 ] 0.00404 [ 1 29 ]-0.00148 +[ 2 45 ] 0.00098 [ 2 41 ] 0.00091 [ 2 42 ] 0.00069 +[ 2 54 ]-0.00047 [ 2 48 ] 0.00033 [ 1 17 ]-0.00032 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 63 symmetry allowed elements): 0.0242177749. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 142 112] 0.00977 [ 2 1 96 66] 0.00977 [ 2 1 93 66]-0.00913 +[ 2 1 139 112]-0.00913 [ 2 1 48 9]-0.00598 [ 2 1 45 9]-0.00581 +[ 2 1 92 66] 0.00555 [ 2 1 138 112] 0.00555 [ 2 1 145 112]-0.00549 +[ 2 1 99 66]-0.00549 [ 2 1 45 3]-0.00472 [ 2 1 48 3]-0.00438 +[ 2 1 41 9]-0.00434 [ 2 1 45 6] 0.00432 [ 2 1 48 6] 0.00412 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2210 symmetry allowed elements): 0.0295707483. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 13 ] 0.02026 [ 1 7 ]-0.01818 [ 1 19 ]-0.01103 +[ 1 4 ] 0.01040 [ 1 28 ] 0.00248 [ 1 18 ]-0.00165 +[ 1 2 ]-0.00133 [ 1 5 ] 0.00072 [ 1 16 ] 0.00042 +[ 1 8 ]-0.00037 [ 1 26 ] 0.00022 [ 1 11 ] 0.00022 +[ 1 38 ]-0.00013 [ 1 29 ] 0.00008 [ 1 36 ]-0.00004 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0313423720. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.13501 [ 1 1 66 66]-0.13501 [ 2 1 13 40] 0.02901 +[ 2 1 7 40]-0.02676 [ 2 1 142 112] 0.02565 [ 2 1 96 66] 0.02565 +[ 2 1 93 66]-0.02346 [ 2 1 139 112]-0.02346 [ 1 1 112 113]-0.01820 +[ 1 1 66 67]-0.01820 [ 1 1 67 66]-0.01726 [ 1 1 113 112]-0.01726 +[ 2 1 112 142] 0.01632 [ 2 1 66 96] 0.01632 [ 2 1 5 40] 0.01621 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9225 symmetry allowed elements): 0.2215680066. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.068465325302 -52.884299538262 DIIS + 1 -0.081708834771 -52.897543047731 DIIS + 2 -0.087417081275 -52.903251294235 DIIS + 3 -0.092345641389 -52.908179854349 DIIS + 4 -0.092597313442 -52.908431526403 DIIS + 5 -0.092659234158 -52.908493447118 DIIS + 6 -0.092649823706 -52.908484036666 DIIS + 7 -0.092650000828 -52.908484213788 DIIS + 8 -0.092649951679 -52.908484164639 DIIS + 9 -0.092649947266 -52.908484160226 DIIS + 10 -0.092649936982 -52.908484149943 DIIS + 11 -0.092649934957 -52.908484147917 DIIS + 12 -0.092649934806 -52.908484147766 DIIS + 13 -0.092649934948 -52.908484147909 DIIS + 14 -0.092649934984 -52.908484147944 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028131883634 + @TRPS2-I, E4ST B 0.000003348574211 + E(CCSD) = -52.908484147944 + E(CCSD(T)) = -52.909790300699 + @CHECKOUT-I, Total execution time (CPU/WALL): 26.26/ 4.47 seconds. +--executable xvcc finished with status 0 in 4.57 seconds (walltime). + The final electronic energy is -52.909790300699441 a.u. + This computation required 298.65 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt b/N2+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt new file mode 100644 index 0000000..ae9a313 --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt @@ -0,0 +1,1666 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra35 + Sun 24 Mar 2024 01:41:28 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 0.36 seconds. +--executable xjoda finished with status 0 in 0.48 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.590000000000000E-006 -1.230000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.351000000000000E-005 -9.580000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289300000000000E-004 -5.051000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650200000000000E-004 -2.126400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502190000000000E-003 -7.753400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129212000000000E-002 -2.506240000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261283000000000E-002 -7.365290000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329727000000001E-002 -1.930167000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985660000000 -4.471738000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003510000000 -8.606647000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159320000000 -0.133296270000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482690000000 -0.105965480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988409000000000E-002 0.134667340000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246630000000000E-003 0.433940070000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040110000000000E-003 0.452949020000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265900000000000E-004 0.134021640000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484100000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276340000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702420000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518943000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015050000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792090000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264780000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936550000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947929000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.12/ 0.12 SECONDS. + @TWOEL-I, 480501 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112177 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362297 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108923 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 65.18/ 65.19 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 65.32/ 65.34 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 65.40 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.037318474271281 0.1074438650D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774706811636086 0.9493248530D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.815014643751056 0.3557485488D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815809423099743 0.4986212522D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815833705049549 0.1429881712D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815834233287632 0.1352899685D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815834240966865 0.1278161660D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815834241090535 0.2542911065D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815834241092261 0.3766976301D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815834241092482 0.1957907824D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815834241092332 0.5599777045D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815834241092332 0.8905183257D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -52.815834241092169 0.1167701491D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.815834241092155 0.1307054465D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1399619444 -466.4020759306 Ag Ag (1) + 2 2 -2.1529752366 -58.5854346149 Ag Ag (1) + 3 41 -1.7557394431 -47.7760991369 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 67 -1.0385015552 -28.2590639814 u B3u (3) + 5 113 -1.0385015552 -28.2590639814 u B1u (5) + 6 3 -0.3987135607 -10.8495475681 Ag Ag (1) + 7 42 -0.3168494347 -8.6219114483 Au B2u (2) + 8 114 -0.3067334100 -8.3466404209 u B1u (5) + 9 68 -0.3067334100 -8.3466404209 u B3u (3) + 10 4 -0.2156067976 -5.8669592332 g Ag (1) + 11 159 -0.2156067976 -5.8669592332 g B2g (7) + 12 139 -0.2133728035 -5.8061691630 g B3g (6) + 13 93 -0.2133728035 -5.8061691630 g B1g (4) + 14 5 -0.2125212923 -5.7829983651 Ag Ag (1) + 15 43 -0.1383059683 -3.7634967295 Au B2u (2) + 16 69 -0.1310659845 -3.5664867556 u B3u (3) + 17 115 -0.1310659845 -3.5664867556 u B1u (5) + 18 6 -0.1025388531 -2.7902240440 Ag Ag (1) + 19 70 0.0930211226 2.5312334304 u B3u (3) + 20 116 0.0930211226 2.5312334304 u B1u (5) + 21 44 0.0971650141 2.6439944530 u B2u (2) + 22 179 0.0971650141 2.6439944530 u Au (8) + 23 71 0.0996816547 2.7124757250 u B3u (3) + 24 117 0.0996816547 2.7124757250 u B1u (5) + 25 45 0.1005264489 2.7354637433 Au B2u (2) + 26 7 0.1414822537 3.8499278504 Ag Ag (1) + 27 140 0.1421841991 3.8690287547 g B3g (6) + 28 94 0.1421841991 3.8690287547 g B1g (4) + 29 8 0.1448154227 3.9406279901 g Ag (1) + 30 160 0.1448154227 3.9406279901 g B2g (7) + 31 46 0.2585115240 7.0344561917 Au B2u (2) + 32 72 0.2807796762 7.6404034209 u B3u (3) + 33 118 0.2807796762 7.6404034209 u B1u (5) + 34 9 0.7529325636 20.4883366621 Ag Ag (1) + 35 10 0.9579825556 26.0680306114 g Ag (1) + 36 161 0.9579825556 26.0680306114 g B2g (7) + 37 141 0.9645422588 26.2465292110 g B3g (6) + 38 95 0.9645422588 26.2465292110 g B1g (4) + 39 11 0.9692482648 26.3745861427 g Ag (1) + 40 162 0.9692482648 26.3745861427 g B2g (7) + 41 142 0.9720741672 26.4514828567 g B3g (6) + 42 96 0.9720741672 26.4514828567 g B1g (4) + 43 12 0.9730159543 26.4771101859 Ag Ag (1) + 44 119 1.0356388179 28.1811649383 u B1u (5) + 45 73 1.0356388179 28.1811649383 u B3u (3) + 46 47 1.0449809023 28.4353759783 u B2u (2) + 47 180 1.0449809023 28.4353759783 u Au (8) + 48 74 1.0506075983 28.5884861603 u B3u (3) + 49 120 1.0506075983 28.5884861603 u B1u (5) + 50 48 1.0524888486 28.6396775830 Au B2u (2) + 51 13 1.1236864363 30.5770624402 Ag Ag (1) + 52 143 1.1266683893 30.6582055070 g B3g (6) + 53 97 1.1266683893 30.6582055070 g B1g (4) + 54 14 1.1368574470 30.9354638611 g Ag (1) + 55 163 1.1368574470 30.9354638611 g B2g (7) + 56 49 1.5433659498 41.9971225859 Au B2u (2) + 57 75 1.5695130767 42.7086220822 u B3u (3) + 58 121 1.5695130767 42.7086220822 u B1u (5) + 59 122 2.6432742342 71.9271486169 u B1u (5) + 60 76 2.6432742342 71.9271486169 u B3u (3) + 61 50 2.6523337894 72.1736716476 B2u (2) + 62 181 2.6523337894 72.1736716476 Au (8) + 63 77 2.6594107819 72.3662464047 u B3u (3) + 64 123 2.6594107819 72.3662464047 u B1u (5) + 65 51 2.6644824084 72.5042523767 u B2u (2) + 66 182 2.6644824084 72.5042523767 u Au (8) + 67 78 2.6675320957 72.5872385879 u B3u (3) + 68 124 2.6675320957 72.5872385879 u B1u (5) + 69 52 2.6685497826 72.6149312555 Au B2u (2) + 70 125 3.2294019820 87.8764954837 u B1u (5) + 71 79 3.2294019820 87.8764954837 u B3u (3) + 72 183 3.2444780127 88.2867351368 u Au (8) + 73 53 3.2444780127 88.2867351368 u B2u (2) + 74 126 3.2535375619 88.5332580037 u B1u (5) + 75 80 3.2535375619 88.5332580037 u B3u (3) + 76 54 3.2565607175 88.6155222494 Au B2u (2) + 77 164 3.4026573904 92.5910148292 g B2g (7) + 78 15 3.4026573904 92.5910148292 g Ag (1) + 79 144 3.4178113992 93.0033763729 g B3g (6) + 80 98 3.4178113992 93.0033763729 g B1g (4) + 81 16 3.4285873769 93.2966056340 g Ag (1) + 82 165 3.4285873769 93.2966056340 g B2g (7) + 83 145 3.4350152328 93.4715164848 g B3g (6) + 84 99 3.4350152328 93.4715164848 g B1g (4) + 85 17 3.4371487689 93.5295729532 Ag Ag (1) + 86 18 3.6500961475 99.3241657153 Ag Ag (1) + 87 146 3.6670628214 99.7858523849 g B3g (6) + 88 100 3.6670628214 99.7858523849 g B1g (4) + 89 166 3.6690098636 99.8388340972 g B2g (7) + 90 19 3.6690098636 99.8388340972 g Ag (1) + 91 20 3.6730561914 99.9489402731 Ag Ag (1) + 92 55 5.0499201383 137.4153130231 Au B2u (2) + 93 81 5.0510960470 137.4473111243 u B3u (3) + 94 127 5.0510960470 137.4473111243 u B1u (5) + 95 21 6.2381959165 169.7499408079 XXXX XXXX (1) + 96 167 6.2381959165 169.7499408079 XXXX XXXX (7) + 97 101 6.2513182131 170.1070166511 XXXX XXXX (4) + 98 147 6.2513182131 170.1070166511 XXXX XXXX (6) + 99 168 6.2620916634 170.4001771382 g B2g (7) + 100 22 6.2620916634 170.4001771382 g Ag (1) + 101 148 6.2704942681 170.6288236361 g B3g (6) + 102 102 6.2704942681 170.6288236361 g B1g (4) + 103 23 6.2765086782 170.7924840572 g Ag (1) + 104 169 6.2765086782 170.7924840572 g B2g (7) + 105 149 6.2801223709 170.8908176333 g B3g (6) + 106 103 6.2801223709 170.8908176333 g B1g (4) + 107 24 6.2813277789 170.9236184526 Ag Ag (1) + 108 82 7.2962017161 198.5397422614 u B3u (3) + 109 128 7.2962017161 198.5397422614 u B1u (5) + 110 56 7.3153013403 199.0594694566 B2u (2) + 111 184 7.3153013403 199.0594694566 Au (8) + 112 129 7.3302107725 199.4651757336 u B1u (5) + 113 83 7.3302107725 199.4651757336 u B3u (3) + 114 57 7.3408895174 199.7557591538 u B2u (2) + 115 185 7.3408895174 199.7557591538 u Au (8) + 116 84 7.3473084615 199.9304275027 u B3u (3) + 117 130 7.3473084615 199.9304275027 u B1u (5) + 118 58 7.3494500627 199.9887034346 Au B2u (2) + 119 131 8.1414468589 221.5400319080 u B1u (5) + 120 85 8.1414468589 221.5400319080 u B3u (3) + 121 186 8.1668965913 222.2325543349 u Au (8) + 122 59 8.1668965913 222.2325543349 u B2u (2) + 123 86 8.1822137389 222.6493551102 u B3u (3) + 124 132 8.1822137389 222.6493551102 u B1u (5) + 125 60 8.1873280393 222.7885222992 Au B2u (2) + 126 170 8.9981500176 244.8521100202 g B2g (7) + 127 25 8.9981500176 244.8521100202 g Ag (1) + 128 150 9.0243456724 245.5649300252 g B1g (6) + 129 104 9.0243456724 245.5649300252 g B3g (4) + 130 26 9.0430242746 246.0732006318 g Ag (1) + 131 171 9.0430242746 246.0732006318 g B2g (7) + 132 105 9.0542163356 246.3777520949 g B1g (4) + 133 151 9.0542163356 246.3777520949 g B3g (6) + 134 27 9.0579443369 246.4791961673 Ag Ag (1) + 135 28 10.1082388639 275.0591632244 g Ag (1) + 136 172 10.1082388639 275.0591632244 g B2g (7) + 137 152 10.1296018254 275.6404789616 g B3g (6) + 138 106 10.1296018254 275.6404789616 g B1g (4) + 139 29 10.1368486277 275.8376744755 Ag Ag (1) + 140 30 13.5457616821 368.5989145764 Ag Ag (1) + 141 31 16.0732485031 437.3753275001 XXXX XXXX (1) + 142 173 16.0732485031 437.3753275001 XXXX XXXX (7) + 143 153 16.0975804542 438.0374335524 XXXX XXXX (6) + 144 107 16.0975804542 438.0374335524 XXXX XXXX (4) + 145 32 16.1175422557 438.5806217867 g Ag (1) + 146 174 16.1175422557 438.5806217867 g B2g (7) + 147 154 16.1331018011 439.0040185410 g B3g (6) + 148 108 16.1331018011 439.0040185410 g B1g (4) + 149 175 16.1442338995 439.3069383381 g B2g (7) + 150 33 16.1442338995 439.3069383381 g Ag (1) + 151 155 16.1509204378 439.4888882948 g B3g (6) + 152 109 16.1509204378 439.4888882948 g B1g (4) + 153 34 16.1531504995 439.5495713601 Ag Ag (1) + 154 87 16.7076004189 454.6369206917 u B3u (3) + 155 133 16.7076004189 454.6369206917 u B1u (5) + 156 61 16.7274101394 455.1759705920 Au B2u (2) + 157 88 18.8945852845 514.1478043618 u B3u (3) + 158 134 18.8945852845 514.1478043619 u B1u (5) + 159 62 18.9252788921 514.9830198838 B2u (2) + 160 187 18.9252788921 514.9830198838 Au (8) + 161 89 18.9491794332 515.6333866719 u B3u (3) + 162 135 18.9491794332 515.6333866719 u B1u (5) + 163 188 18.9662680946 516.0983927902 u Au (8) + 164 63 18.9662680946 516.0983927902 u B2u (2) + 165 90 18.9765285326 516.3775935016 u B3u (3) + 166 136 18.9765285326 516.3775935016 u B1u (5) + 167 64 18.9799499320 516.4706945121 Au B2u (2) + 168 91 19.5129569090 530.9745517186 u B3u (3) + 169 137 19.5129569090 530.9745517186 u B1u (5) + 170 189 19.5473546655 531.9105622585 u Au (8) + 171 65 19.5473546655 531.9105622585 u B2u (2) + 172 92 19.5680882577 532.4747519863 u B3u (3) + 173 138 19.5680882577 532.4747519863 u B1u (5) + 174 66 19.5750161879 532.6632705500 Au B2u (2) + 175 176 22.5227512665 612.8752199346 g B2g (7) + 176 35 22.5227512665 612.8752199346 g Ag (1) + 177 156 22.5576488925 613.8248326154 g B3g (6) + 178 110 22.5576488925 613.8248326154 g B1g (4) + 179 177 22.5826101489 614.5040629347 g B2g (7) + 180 36 22.5826101489 614.5040629347 g Ag (1) + 181 111 22.5976004887 614.9119708171 g B1g (4) + 182 157 22.5976004887 614.9119708171 g B3g (6) + 183 37 22.6025995180 615.0480013204 Ag Ag (1) + 184 178 26.6092432113 724.0743190059 g B2g (7) + 185 38 26.6092432113 724.0743190059 g Ag (1) + 186 158 26.6437186732 725.0124440194 g B3g (6) + 187 112 26.6437186732 725.0124440194 g B1g (4) + 188 39 26.6552879979 725.3272613492 Ag Ag (1) + 189 40 73.3345114029 1995.5335062361 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0956349172 -465.1958761993 Ag Ag (1) + 2 2 -1.9910766266 -54.1799494662 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 -0.9972178808 -27.1356780870 u B3u (3) + 4 113 -0.9972178808 -27.1356780870 u B1u (5) + 5 41 -0.9153060844 -24.9067447901 Au B2u (2) + 6 3 -0.3919843300 -10.6664358901 Ag Ag (1) + 7 114 -0.3040045258 -8.2723837067 u B1u (5) + 8 68 -0.3040045258 -8.2723837067 u B3u (3) + 9 42 -0.2926416186 -7.9631832831 Au B2u (2) + 10 4 -0.2147348181 -5.8432314647 g Ag (1) + 11 159 -0.2147348181 -5.8432314647 g B2g (7) + 12 93 -0.2070786189 -5.6348956924 g B1g (4) + 13 139 -0.2070786189 -5.6348956924 g B3g (6) + 14 5 -0.2045902343 -5.5671833063 Ag Ag (1) + 15 115 -0.1290472559 -3.5115543572 u B1u (5) + 16 69 -0.1290472559 -3.5115543572 u B3u (3) + 17 43 -0.1204666888 -3.2780652553 Au B2u (2) + 18 6 -0.0956095078 -2.6016669739 Ag Ag (1) + 19 70 0.0931794637 2.5355421119 u B3u (3) + 20 116 0.0931794637 2.5355421119 u B1u (5) + 21 179 0.0979868689 2.6663582583 u Au (8) + 22 44 0.0979868689 2.6663582583 u B2u (2) + 23 71 0.1008954739 2.7455054236 u B3u (3) + 24 117 0.1008954739 2.7455054236 u B1u (5) + 25 45 0.1018717484 2.7720712027 Au B2u (2) + 26 7 0.1479755597 4.0266196893 g Ag (1) + 27 160 0.1479755597 4.0266196893 g B2g (7) + 28 140 0.1652625768 4.4970233385 g B3g (6) + 29 94 0.1652625768 4.4970233385 g B1g (4) + 30 8 0.1709131447 4.6507831081 Ag Ag (1) + 31 72 0.2870601444 7.8113036494 u B3u (3) + 32 118 0.2870601444 7.8113036494 u B1u (5) + 33 46 0.3122495819 8.4967430886 Au B2u (2) + 34 9 0.7738774433 21.0582758143 Ag Ag (1) + 35 10 0.9582313919 26.0748017909 g Ag (1) + 36 161 0.9582313919 26.0748017909 g B2g (7) + 37 141 0.9656429245 26.2764798473 g B3g (6) + 38 95 0.9656429245 26.2764798473 g B1g (4) + 39 11 0.9709876786 26.4219180000 g Ag (1) + 40 162 0.9709876786 26.4219180000 g B2g (7) + 41 142 0.9742166808 26.5097836151 g B3g (6) + 42 96 0.9742166808 26.5097836151 g B1g (4) + 43 12 0.9752968996 26.5391778638 Ag Ag (1) + 44 119 1.0371401354 28.2220178636 u B1u (5) + 45 73 1.0371401354 28.2220178636 u B3u (3) + 46 180 1.0527136873 28.6457957546 u Au (8) + 47 47 1.0527136873 28.6457957546 u B2u (2) + 48 74 1.0620791061 28.9006417562 u B3u (3) + 49 120 1.0620791061 28.9006417562 u B1u (5) + 50 48 1.0652187377 28.9860754760 Au B2u (2) + 51 13 1.1447154198 31.1492901721 g Ag (1) + 52 163 1.1447154198 31.1492901721 g B2g (7) + 53 143 1.1803554437 32.1191045257 g B3g (6) + 54 97 1.1803554437 32.1191045257 g B1g (4) + 55 14 1.1921510636 32.4400796615 Ag Ag (1) + 56 75 1.5814744442 43.0341074394 u B3u (3) + 57 121 1.5814744442 43.0341074394 u B1u (5) + 58 49 1.6320061008 44.4091437189 Au B2u (2) + 59 76 2.6436541310 71.9374861346 u B3u (3) + 60 122 2.6436541310 71.9374861346 u B1u (5) + 61 50 2.6538636469 72.2153011872 B2u (2) + 62 181 2.6538636469 72.2153011872 Au (8) + 63 77 2.6618421800 72.4324081101 u B3u (3) + 64 123 2.6618421800 72.4324081101 u B1u (5) + 65 51 2.6675619482 72.5880509170 u B2u (2) + 66 182 2.6675619482 72.5880509170 u Au (8) + 67 78 2.6710022952 72.6816675157 u B3u (3) + 68 124 2.6710022952 72.6816675157 u B1u (5) + 69 52 2.6721505079 72.7129119742 Au B2u (2) + 70 125 3.2338642325 87.9979194934 u B1u (5) + 71 79 3.2338642325 87.9979194934 u B3u (3) + 72 183 3.2666765107 88.8907869762 u Au (8) + 73 53 3.2666765107 88.8907869762 u B2u (2) + 74 126 3.2865134998 89.4305788934 u B1u (5) + 75 80 3.2865134998 89.4305788934 u B3u (3) + 76 54 3.2931611365 89.6114702833 Au B2u (2) + 77 164 3.4043815515 92.6379316388 g B2g (7) + 78 15 3.4043815515 92.6379316388 g Ag (1) + 79 144 3.4253392056 93.2082183987 g B3g (6) + 80 98 3.4253392056 93.2082183987 g B1g (4) + 81 16 3.4404300159 93.6188602224 g Ag (1) + 82 165 3.4404300159 93.6188602224 g B2g (7) + 83 145 3.4495448311 93.8668869554 g B3g (6) + 84 99 3.4495448311 93.8668869554 g B1g (4) + 85 17 3.4525936697 93.9498500713 Ag Ag (1) + 86 166 3.6803297460 100.1468637569 g B2g (7) + 87 18 3.6803297460 100.1468637569 g Ag (1) + 88 19 3.6897308604 100.4026810846 Ag Ag (1) + 89 146 3.7363780787 101.6720164258 g B3g (6) + 90 100 3.7363780787 101.6720164258 g B1g (4) + 91 20 3.7568637422 102.2294596719 Ag Ag (1) + 92 81 5.0668758456 137.8767012743 u B3u (3) + 93 127 5.0668758456 137.8767012743 u B1u (5) + 94 55 5.1438192849 139.9704387005 Au B2u (2) + 95 21 6.2388427186 169.7675411877 XXXX XXXX (1) + 96 167 6.2388427186 169.7675411877 XXXX XXXX (7) + 97 101 6.2537833828 170.1740973310 XXXX XXXX (4) + 98 147 6.2537833828 170.1740973310 XXXX XXXX (6) + 99 168 6.2660590963 170.5081364756 g B2g (7) + 100 22 6.2660590963 170.5081364756 g Ag (1) + 101 148 6.2756394238 170.7688304423 g B3g (6) + 102 102 6.2756394238 170.7688304423 g B1g (4) + 103 23 6.2825001617 170.9555206107 g Ag (1) + 104 169 6.2825001617 170.9555206107 g B2g (7) + 105 149 6.2866237244 171.0677284565 g B3g (6) + 106 103 6.2866237244 171.0677284565 g B1g (4) + 107 24 6.2879994382 171.1051635324 Ag Ag (1) + 108 82 7.2978695096 198.5851252286 u B3u (3) + 109 128 7.2978695096 198.5851252286 u B1u (5) + 110 56 7.3219434372 199.2402101018 B2u (2) + 111 184 7.3219434372 199.2402101018 Au (8) + 112 129 7.3407593494 199.7522171040 u B1u (5) + 113 83 7.3407593494 199.7522171040 u B3u (3) + 114 57 7.3542497590 200.1193098106 u B2u (2) + 115 185 7.3542497590 200.1193098106 u Au (8) + 116 84 7.3623645643 200.3401248894 u B3u (3) + 117 130 7.3623645643 200.3401248894 u B1u (5) + 118 58 7.3650729630 200.4138241653 Au B2u (2) + 119 131 8.1482859568 221.7261332223 u B1u (5) + 120 85 8.1482859568 221.7261332223 u B3u (3) + 121 59 8.1989875908 223.1057948255 u B2u (2) + 122 186 8.1989875908 223.1057948255 u Au (8) + 123 86 8.2296915914 223.9412931572 u B3u (3) + 124 132 8.2296915914 223.9412931572 u B1u (5) + 125 60 8.2399792573 224.2212347777 Au B2u (2) + 126 170 9.0021120037 244.9599211433 g B2g (7) + 127 25 9.0021120037 244.9599211433 g Ag (1) + 128 150 9.0412091017 246.0238072658 g B3g (6) + 129 104 9.0412091017 246.0238072658 g B1g (4) + 130 26 9.0692567872 246.7870235883 g Ag (1) + 131 171 9.0692567872 246.7870235883 g B2g (7) + 132 105 9.0861457383 247.2465953137 g B1g (4) + 133 151 9.0861457383 247.2465953137 g B3g (6) + 134 27 9.0917865399 247.4000893290 Ag Ag (1) + 135 28 10.1194783585 275.3650054223 g Ag (1) + 136 172 10.1194783585 275.3650054223 g B2g (7) + 137 152 10.1892852225 277.2645467625 g B3g (6) + 138 106 10.1892852225 277.2645467625 g B1g (4) + 139 29 10.2129820757 277.9093709198 Ag Ag (1) + 140 30 13.5761428233 369.4256274567 Ag Ag (1) + 141 31 16.0750475584 437.4242822857 XXXX XXXX (1) + 142 173 16.0750475584 437.4242822857 XXXX XXXX (7) + 143 153 16.1044309280 438.2238444208 XXXX XXXX (6) + 144 107 16.1044309280 438.2238444208 XXXX XXXX (4) + 145 174 16.1285580179 438.8803759149 g B2g (7) + 146 32 16.1285580179 438.8803759149 g Ag (1) + 147 154 16.1473777430 439.3924866699 g B3g (6) + 148 108 16.1473777430 439.3924866699 g B1g (4) + 149 175 16.1608497048 439.7590773866 g B2g (7) + 150 33 16.1608497048 439.7590773866 g Ag (1) + 151 155 16.1689446780 439.9793528071 g B3g (6) + 152 109 16.1689446780 439.9793528071 g B1g (4) + 153 34 16.1716449762 440.0528316551 Ag Ag (1) + 154 87 16.7196372359 454.9644591353 u B3u (3) + 155 133 16.7196372359 454.9644591353 u B1u (5) + 156 61 16.7927197206 456.9531346465 Au B2u (2) + 157 88 18.8977663213 514.2343647730 u B3u (3) + 158 134 18.8977663213 514.2343647730 u B1u (5) + 159 62 18.9379417954 515.3275950028 B2u (2) + 160 187 18.9379417954 515.3275950028 Au (8) + 161 89 18.9692027209 516.1782480314 u B3u (3) + 162 135 18.9692027209 516.1782480314 u B1u (5) + 163 188 18.9915513093 516.7863840369 u Au (8) + 164 63 18.9915513093 516.7863840369 u B2u (2) + 165 90 19.0049708663 517.1515487484 u B3u (3) + 166 136 19.0049708663 517.1515487484 u B1u (5) + 167 64 19.0094460136 517.2733236980 Au B2u (2) + 168 91 19.5197399094 531.1591265435 u B3u (3) + 169 137 19.5197399094 531.1591265435 u B1u (5) + 170 189 19.5780009912 532.7444911762 u Au (8) + 171 65 19.5780009912 532.7444911762 u B2u (2) + 172 138 19.6132447906 533.7035237138 u B1u (5) + 173 92 19.6132447906 533.7035237138 u B3u (3) + 174 66 19.6250461698 534.0246555688 Au B2u (2) + 175 176 22.5274745275 613.0037464002 g B2g (7) + 176 35 22.5274745275 613.0037464002 g Ag (1) + 177 156 22.5774657193 614.3640758872 g B3g (6) + 178 110 22.5774657193 614.3640758872 g B1g (4) + 179 177 22.6132958207 615.3390625143 g B2g (7) + 180 36 22.6132958207 615.3390625143 g Ag (1) + 181 111 22.6348444114 615.9254294786 g B1g (4) + 182 157 22.6348444114 615.9254294786 g B3g (6) + 183 37 22.6420358752 616.1211191573 Ag Ag (1) + 184 178 26.6169619058 724.2843553620 g B2g (7) + 185 38 26.6169619058 724.2843553620 g Ag (1) + 186 158 26.6811047467 726.0297707970 g B3g (6) + 187 112 26.6811047467 726.0297707970 g B1g (4) + 188 39 26.7027204582 726.6179642100 Ag Ag (1) + 189 40 73.3452953667 1995.8269528102 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.93/ 2.89 seconds. +--executable xvscf finished with status 0 in 2.96 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480501 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114658 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362297 AO integrals were read. + 2640589 MO integrals (Spin case AAAA) were written to HF2AA. + 2640589 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112177 AO integrals were read. + 4892090 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768925 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108923 AO integrals were read. + 11732422 MO integrals (Spin case AAAA) were written to HF2AA. + 11732419 MO integrals (Spin case BBBB) were written to HF2BB. + 23464820 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1529752 1 95 0.9720742 4 + 2 -1.7557394 2 96 1.1266684 4 + 3 -0.3987136 1 97 3.4178114 4 + 4 -0.2156068 1 98 3.4350152 4 + 5 -0.2125213 1 99 3.6670628 4 + 6 -0.1025389 1 100 6.2513182 4 + 7 0.1414823 1 101 6.2704943 4 + 8 0.1448154 1 102 6.2801224 4 + 9 0.7529326 1 103 9.0243457 4 + 10 0.9579826 1 104 9.0542163 4 + 11 0.9692483 1 105 10.1296018 4 + 12 0.9730160 1 106 16.0975805 4 + 13 1.1236864 1 107 16.1331018 4 + 14 1.1368574 1 108 16.1509204 4 + 15 3.4026574 1 109 22.5576489 4 + 16 3.4285874 1 110 22.5976005 4 + 17 3.4371488 1 111 26.6437187 4 + 18 3.6500961 1 112 -1.0385016 5 + 19 3.6690099 1 113 -0.3067334 5 + 20 3.6730562 1 114 -0.1310660 5 + 21 6.2381959 1 115 0.0930211 5 + 22 6.2620917 1 116 0.0996817 5 + 23 6.2765087 1 117 0.2807797 5 + 24 6.2813278 1 118 1.0356388 5 + 25 8.9981500 1 119 1.0506076 5 + 26 9.0430243 1 120 1.5695131 5 + 27 9.0579443 1 121 2.6432742 5 + 28 10.1082389 1 122 2.6594108 5 + 29 10.1368486 1 123 2.6675321 5 + 30 13.5457617 1 124 3.2294020 5 + 31 16.0732485 1 125 3.2535376 5 + 32 16.1175423 1 126 5.0510960 5 + 33 16.1442339 1 127 7.2962017 5 + 34 16.1531505 1 128 7.3302108 5 + 35 22.5227513 1 129 7.3473085 5 + 36 22.5826101 1 130 8.1414469 5 + 37 22.6025995 1 131 8.1822137 5 + 38 26.6092432 1 132 16.7076004 5 + 39 26.6552880 1 133 18.8945853 5 + 40 73.3345114 1 134 18.9491794 5 + 41 -0.3168494 2 135 18.9765285 5 + 42 -0.1383060 2 136 19.5129569 5 + 43 0.0971650 2 137 19.5680883 5 + 44 0.1005264 2 138 -0.2133728 6 + 45 0.2585115 2 139 0.1421842 6 + 46 1.0449809 2 140 0.9645423 6 + 47 1.0524888 2 141 0.9720742 6 + 48 1.5433659 2 142 1.1266684 6 + 49 2.6523338 2 143 3.4178114 6 + 50 2.6644824 2 144 3.4350152 6 + 51 2.6685498 2 145 3.6670628 6 + 52 3.2444780 2 146 6.2513182 6 + 53 3.2565607 2 147 6.2704943 6 + 54 5.0499201 2 148 6.2801224 6 + 55 7.3153013 2 149 9.0243457 6 + 56 7.3408895 2 150 9.0542163 6 + 57 7.3494501 2 151 10.1296018 6 + 58 8.1668966 2 152 16.0975805 6 + 59 8.1873280 2 153 16.1331018 6 + 60 16.7274101 2 154 16.1509204 6 + 61 18.9252789 2 155 22.5576489 6 + 62 18.9662681 2 156 22.5976005 6 + 63 18.9799499 2 157 26.6437187 6 + 64 19.5473547 2 158 -0.2156068 7 + 65 19.5750162 2 159 0.1448154 7 + 66 -1.0385016 3 160 0.9579826 7 + 67 -0.3067334 3 161 0.9692483 7 + 68 -0.1310660 3 162 1.1368574 7 + 69 0.0930211 3 163 3.4026574 7 + 70 0.0996817 3 164 3.4285874 7 + 71 0.2807797 3 165 3.6690099 7 + 72 1.0356388 3 166 6.2381959 7 + 73 1.0506076 3 167 6.2620917 7 + 74 1.5695131 3 168 6.2765087 7 + 75 2.6432742 3 169 8.9981500 7 + 76 2.6594108 3 170 9.0430243 7 + 77 2.6675321 3 171 10.1082389 7 + 78 3.2294020 3 172 16.0732485 7 + 79 3.2535376 3 173 16.1175423 7 + 80 5.0510960 3 174 16.1442339 7 + 81 7.2962017 3 175 22.5227513 7 + 82 7.3302108 3 176 22.5826101 7 + 83 7.3473085 3 177 26.6092432 7 + 84 8.1414469 3 178 0.0971650 8 + 85 8.1822137 3 179 1.0449809 8 + 86 16.7076004 3 180 2.6523338 8 + 87 18.8945853 3 181 2.6644824 8 + 88 18.9491794 3 182 3.2444780 8 + 89 18.9765285 3 183 7.3153013 8 + 90 19.5129569 3 184 7.3408895 8 + 91 19.5680883 3 185 8.1668966 8 + 92 -0.2133728 4 186 18.9252789 8 + 93 0.1421842 4 187 18.9662681 8 + 94 0.9645423 4 188 19.5473547 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9910766 1 95 0.9742167 4 + 2 -0.3919843 1 96 1.1803554 4 + 3 -0.2147348 1 97 3.4253392 4 + 4 -0.2045902 1 98 3.4495448 4 + 5 -0.0956095 1 99 3.7363781 4 + 6 0.1479756 1 100 6.2537834 4 + 7 0.1709131 1 101 6.2756394 4 + 8 0.7738774 1 102 6.2866237 4 + 9 0.9582314 1 103 9.0412091 4 + 10 0.9709877 1 104 9.0861457 4 + 11 0.9752969 1 105 10.1892852 4 + 12 1.1447154 1 106 16.1044309 4 + 13 1.1921511 1 107 16.1473777 4 + 14 3.4043816 1 108 16.1689447 4 + 15 3.4404300 1 109 22.5774657 4 + 16 3.4525937 1 110 22.6348444 4 + 17 3.6803297 1 111 26.6811047 4 + 18 3.6897309 1 112 -0.9972179 5 + 19 3.7568637 1 113 -0.3040045 5 + 20 6.2388427 1 114 -0.1290473 5 + 21 6.2660591 1 115 0.0931795 5 + 22 6.2825002 1 116 0.1008955 5 + 23 6.2879994 1 117 0.2870601 5 + 24 9.0021120 1 118 1.0371401 5 + 25 9.0692568 1 119 1.0620791 5 + 26 9.0917865 1 120 1.5814744 5 + 27 10.1194784 1 121 2.6436541 5 + 28 10.2129821 1 122 2.6618422 5 + 29 13.5761428 1 123 2.6710023 5 + 30 16.0750476 1 124 3.2338642 5 + 31 16.1285580 1 125 3.2865135 5 + 32 16.1608497 1 126 5.0668758 5 + 33 16.1716450 1 127 7.2978695 5 + 34 22.5274745 1 128 7.3407593 5 + 35 22.6132958 1 129 7.3623646 5 + 36 22.6420359 1 130 8.1482860 5 + 37 26.6169619 1 131 8.2296916 5 + 38 26.7027205 1 132 16.7196372 5 + 39 73.3452954 1 133 18.8977663 5 + 40 -0.9153061 2 134 18.9692027 5 + 41 -0.2926416 2 135 19.0049709 5 + 42 -0.1204667 2 136 19.5197399 5 + 43 0.0979869 2 137 19.6132448 5 + 44 0.1018717 2 138 -0.2070786 6 + 45 0.3122496 2 139 0.1652626 6 + 46 1.0527137 2 140 0.9656429 6 + 47 1.0652187 2 141 0.9742167 6 + 48 1.6320061 2 142 1.1803554 6 + 49 2.6538636 2 143 3.4253392 6 + 50 2.6675619 2 144 3.4495448 6 + 51 2.6721505 2 145 3.7363781 6 + 52 3.2666765 2 146 6.2537834 6 + 53 3.2931611 2 147 6.2756394 6 + 54 5.1438193 2 148 6.2866237 6 + 55 7.3219434 2 149 9.0412091 6 + 56 7.3542498 2 150 9.0861457 6 + 57 7.3650730 2 151 10.1892852 6 + 58 8.1989876 2 152 16.1044309 6 + 59 8.2399793 2 153 16.1473777 6 + 60 16.7927197 2 154 16.1689447 6 + 61 18.9379418 2 155 22.5774657 6 + 62 18.9915513 2 156 22.6348444 6 + 63 19.0094460 2 157 26.6811047 6 + 64 19.5780010 2 158 -0.2147348 7 + 65 19.6250462 2 159 0.1479756 7 + 66 -0.9972179 3 160 0.9582314 7 + 67 -0.3040045 3 161 0.9709877 7 + 68 -0.1290473 3 162 1.1447154 7 + 69 0.0931795 3 163 3.4043816 7 + 70 0.1008955 3 164 3.4404300 7 + 71 0.2870601 3 165 3.6803297 7 + 72 1.0371401 3 166 6.2388427 7 + 73 1.0620791 3 167 6.2660591 7 + 74 1.5814744 3 168 6.2825002 7 + 75 2.6436541 3 169 9.0021120 7 + 76 2.6618422 3 170 9.0692568 7 + 77 2.6710023 3 171 10.1194784 7 + 78 3.2338642 3 172 16.0750476 7 + 79 3.2865135 3 173 16.1285580 7 + 80 5.0668758 3 174 16.1608497 7 + 81 7.2978695 3 175 22.5274745 7 + 82 7.3407593 3 176 22.6132958 7 + 83 7.3623646 3 177 26.6169619 7 + 84 8.1482860 3 178 0.0979869 8 + 85 8.2296916 3 179 1.0527137 8 + 86 16.7196372 3 180 2.6538636 8 + 87 18.8977663 3 181 2.6675619 8 + 88 18.9692027 3 182 3.2666765 8 + 89 19.0049709 3 183 7.3219434 8 + 90 19.5197399 3 184 7.3542498 8 + 91 19.6132448 3 185 8.1989876 8 + 92 -0.2070786 4 186 18.9379418 8 + 93 0.1652626 4 187 18.9915513 8 + 94 0.9656429 4 188 19.5780010 8 +------------------------------------------------------------------------ + -2.15297523663838 -1.75573944310708 -0.398713560739252 + -0.215606797602603 -0.212521292288491 -0.102538853060880 + 0.141482253723183 0.144815422727386 0.752932563586590 + 0.957982555615360 0.969248264780259 0.973015954267444 + 1.12368643632595 1.13685744698626 3.40265739040678 + 3.42858737692956 3.43714876889228 3.65009614745682 + 3.66900986361618 3.67305619136943 6.23819591648784 + 6.26209166337910 6.27650867824532 6.28132777889539 + 8.99815001762205 9.04302427460511 9.05794433690111 + 10.1082388639010 10.1368486276766 13.5457616820907 + 16.0732485030540 16.1175422557434 16.1442338994825 + 16.1531504995121 22.5227512664640 22.5826101489101 + 22.6025995179796 26.6092432112778 26.6552879979336 + 73.3345114029039 -0.316849434723943 -0.138305968282976 + 9.716501414448053E-002 0.100526448917462 0.258511523954885 + 1.04498090230611 1.05248884858060 1.54336594977876 + 2.65233378937974 2.66448240836887 2.66854978257084 + 3.24447801271314 3.25656071750315 5.04992013831477 + 7.31530134026807 7.34088951735599 7.34945006267317 + 8.16689659133418 8.18732803930703 16.7274101393911 + 18.9252788920606 18.9662680946316 18.9799499319863 + 19.5473546654922 19.5750161878935 -1.03850155524960 + -0.306733409992013 -0.131065984525951 9.302112256479002E-002 + 9.968165473591852E-002 0.280779676232208 1.03563881791859 + 1.05060759830069 1.56951307672936 2.64327423415323 + 2.65941078191121 2.66753209569978 3.22940198195349 + 3.25353756191838 5.05109604696931 7.29620171613283 + 7.33021077250932 7.34730846145377 8.14144685889053 + 8.18221373890917 16.7076004188620 18.8945852845485 + 18.9491794331895 18.9765285325979 19.5129569090034 + 19.5680882577374 -0.213372803492795 0.142184199085641 + 0.964542258849212 0.972074167192545 1.12666838934017 + 3.41781139921552 3.43501523280835 3.66706282139723 + 6.25131821306489 6.27049426807713 6.28012237089250 + 9.02434567237934 9.05421633561300 10.1296018254478 + 16.0975804542318 16.1331018011019 16.1509204377618 + 22.5576488924637 22.5976004886654 26.6437186732459 + -1.03850155524960 -0.306733409992016 -0.131065984525937 + 9.302112256479070E-002 9.968165473592001E-002 0.280779676232232 + 1.03563881791858 1.05060759830070 1.56951307672950 + 2.64327423415323 2.65941078191121 2.66753209569979 + 3.22940198195345 3.25353756191838 5.05109604696963 + 7.29620171613290 7.33021077250931 7.34730846145379 + 8.14144685889048 8.18221373890921 16.7076004188638 + 18.8945852845487 18.9491794331895 18.9765285325980 + 19.5129569090034 19.5680882577374 -0.213372803492797 + 0.142184199085620 0.964542258849202 0.972074167192537 + 1.12666838934008 3.41781139921550 3.43501523280831 + 3.66706282139705 6.25131821306492 6.27049426807712 + 6.28012237089248 9.02434567237934 9.05421633561311 + 10.1296018254475 16.0975804542318 16.1331018011018 + 16.1509204377617 22.5576488924637 22.5976004886655 + 26.6437186732456 -0.215606797602584 0.144815422727404 + 0.957982555615369 0.969248264780262 1.13685744698631 + 3.40265739040677 3.42858737692959 3.66900986361616 + 6.23819591648785 6.26209166337905 6.27650867824533 + 8.99815001762200 9.04302427460515 10.1082388639010 + 16.0732485030541 16.1175422557435 16.1442338994825 + 22.5227512664639 22.5826101489100 26.6092432112777 + 9.716501414448342E-002 1.04498090230611 2.65233378937978 + 2.66448240836890 3.24447801271312 7.31530134026809 + 7.34088951735609 8.16689659133414 18.9252788920606 + 18.9662680946316 19.5473546654922 + -1.99107662663748 -0.391984329988683 -0.214734818100787 + -0.204590234331250 -9.560950781596955E-002 0.147975559715756 + 0.170913144684326 0.773877443303023 0.958231391898070 + 0.970987678634534 0.975296899599500 1.14471541980036 + 1.19215106357001 3.40438155153830 3.44043001585950 + 3.45259366972535 3.68032974600099 3.68973086037877 + 3.75686374224989 6.23884271858607 6.26605909626764 + 6.28250016170462 6.28799943821966 9.00211200373199 + 9.06925678715515 9.09178653993017 10.1194783585418 + 10.2129820757230 13.5761428232519 16.0750475584318 + 16.1285580179255 16.1608497047804 16.1716449761647 + 22.5274745274515 22.6132958206864 22.6420358752247 + 26.6169619058018 26.7027204581607 73.3452953667249 + -0.915306084367036 -0.292641618622120 -0.120466688780965 + 9.798686891911892E-002 0.101871748374670 0.312249581862818 + 1.05271368726605 1.06521873768567 1.63200610075778 + 2.65386364690232 2.66756194824641 2.67215050794673 + 3.26667651069172 3.29316113650120 5.14381928485537 + 7.32194343716437 7.35424975896800 7.36507296300446 + 8.19898759081429 8.23997925727169 16.7927197206206 + 18.9379417954478 18.9915513092542 19.0094460136133 + 19.5780009911648 19.6250461697897 -0.997217880770765 + -0.304004525793908 -0.129047255907562 9.317946370542025E-002 + 0.100895473898488 0.287060144445419 1.03714013538790 + 1.06207910606162 1.58147444423638 2.64365413096263 + 2.66184217999305 2.67100229515350 3.23386423247556 + 3.28651349983858 5.06687584558123 7.29786950958938 + 7.34075934941283 7.36236456428642 8.14828595676348 + 8.22969159139365 16.7196372359115 18.8977663213186 + 18.9692027209232 19.0049708662879 19.5197399094213 + 19.6132447905545 -0.207078618885038 0.165262576782336 + 0.965642924546571 0.974216680769743 1.18035544365897 + 3.42533920560412 3.44954483113048 3.73637807866034 + 6.25378338284144 6.27563942384209 6.28662372441163 + 9.04120910169555 9.08614573832156 10.1892852225394 + 16.1044309280050 16.1473777430191 16.1689446780244 + 22.5774657192624 22.6348444114245 26.6811047466634 + -0.997217880770763 -0.304004525793921 -0.129047255907566 + 9.317946370542440E-002 0.100895473898496 0.287060144445473 + 1.03714013538789 1.06207910606163 1.58147444423661 + 2.64365413096263 2.66184217999305 2.67100229515350 + 3.23386423247553 3.28651349983857 5.06687584558131 + 7.29786950958945 7.34075934941282 7.36236456428643 + 8.14828595676345 8.22969159139371 16.7196372359131 + 18.8977663213188 18.9692027209233 19.0049708662880 + 19.5197399094213 19.6132447905545 -0.207078618885029 + 0.165262576782307 0.965642924546561 0.974216680769728 + 1.18035544365891 3.42533920560410 3.44954483113044 + 3.73637807866024 6.25378338284149 6.27563942384208 + 6.28662372441162 9.04120910169552 9.08614573832162 + 10.1892852225392 16.1044309280050 16.1473777430190 + 16.1689446780243 22.5774657192623 22.6348444114245 + 26.6811047466634 -0.214734818100785 0.147975559715761 + 0.958231391898072 0.970987678634538 1.14471541980037 + 3.40438155153830 3.44043001585952 3.68032974600097 + 6.23884271858610 6.26605909626760 6.28250016170462 + 9.00211200373193 9.06925678715519 10.1194783585418 + 16.0750475584319 16.1285580179255 16.1608497047804 + 22.5274745274513 22.6132958206862 26.6169619058017 + 9.798686891911815E-002 1.05271368726605 2.65386364690236 + 2.66756194824644 3.26667651069172 7.32194343716440 + 7.35424975896807 8.19898759081430 18.9379417954479 + 18.9915513092542 19.5780009911648 + @CHECKOUT-I, Total execution time (CPU/WALL): 16.81/ 11.48 seconds. +--executable xvtran finished with status 0 in 11.56 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988614 + PPPH 818402 + PPHH 9348 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823695 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399632 + PPPH 419041 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823692 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 38368330 + PPPH1H 827628 + PPPH2H 414542 + PPHH 9225 + PHPH1P 2464 + PHPH2P 7228 + PHHH1P 63 + PHHH2P 102 + HHHH 2 + + TOTAL 39629584 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815834241092 a.u. + E2(AA) = -0.004393615145 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.060580548216 a.u. + E2(SINGLE) = -0.003449437774 a.u. + E2(TOT) = -0.064974163361 a.u. + Total MP2 energy = -52.884257842227 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 142 112] 0.01034 [ 2 1 96 66] 0.01034 [ 2 1 93 66]-0.00915 +[ 2 1 139 112]-0.00915 [ 2 1 145 112]-0.00625 [ 2 1 99 66]-0.00625 +[ 2 1 138 112] 0.00542 [ 2 1 92 66] 0.00542 [ 2 1 48 9]-0.00505 +[ 2 1 45 9]-0.00478 [ 2 1 45 3]-0.00392 [ 2 1 48 3]-0.00370 +[ 2 1 45 6] 0.00357 [ 2 1 41 9]-0.00353 [ 2 1 48 6] 0.00347 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2210 symmetry allowed elements): 0.0287691599. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.07169 [ 1 1 66 66]-0.07169 [ 2 1 13 40] 0.02206 +[ 2 1 142 112] 0.01986 [ 2 1 96 66] 0.01986 [ 2 1 7 40]-0.01888 +[ 2 1 93 66]-0.01696 [ 2 1 139 112]-0.01696 [ 2 1 145 112]-0.01192 +[ 2 1 99 66]-0.01192 [ 2 1 5 40] 0.01098 [ 2 1 20 40]-0.01046 +[ 1 1 66 67]-0.01031 [ 1 1 112 113]-0.01031 [ 2 1 138 112] 0.00983 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9225 symmetry allowed elements): 0.1325355992. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.84/ 14.89 seconds. +--executable xintprc finished with status 0 in 15.08 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.068465325392 a.u. + transposing abij + The total correlation energy is -0.082320456156 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.31266413E-01. + Largest element of DIIS residual : -0.31266413E-01. + transposing abij + The total correlation energy is -0.088395219158 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16498210E-01. + Largest element of DIIS residual : -0.27964116E-02. + transposing abij + The total correlation energy is -0.093791232960 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.12728834E-02. + Largest element of DIIS residual : 0.26631858E-03. + transposing abij + The total correlation energy is -0.094062326859 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.35022900E-03. + Largest element of DIIS residual : 0.93819646E-04. + transposing abij + The total correlation energy is -0.094167379852 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.37447373E-04. + Largest element of DIIS residual : 0.19569960E-04. + transposing abij + The total correlation energy is -0.094160958632 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.90574658E-05. + Largest element of DIIS residual : 0.53659741E-05. + transposing abij + The total correlation energy is -0.094162602689 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.34104679E-05. + Largest element of DIIS residual : -0.26755743E-05. + transposing abij + The total correlation energy is -0.094163161355 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10841536E-05. + Largest element of DIIS residual : -0.27717723E-06. + transposing abij + The total correlation energy is -0.094163295680 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.51143628E-06. + Largest element of DIIS residual : -0.21836830E-06. + transposing abij + The total correlation energy is -0.094163356910 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.95495703E-07. + Largest element of DIIS residual : -0.30094402E-07. + transposing abij + The total correlation energy is -0.094163378779 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.91054739E-07. + Largest element of DIIS residual : -0.40951986E-07. + transposing abij + The total correlation energy is -0.094163394964 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.19197163E-07. + Largest element of DIIS residual : -0.40411259E-08. + transposing abij + The total correlation energy is -0.094163402077 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.28602661E-07. + Largest element of DIIS residual : 0.14969457E-08. + transposing abij + The total correlation energy is -0.094163407463 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.13906205E-07. + Largest element of DIIS residual : -0.49617666E-09. + transposing abij + The total correlation energy is -0.094163406783 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12248402E-07. + Largest element of DIIS residual : -0.22271176E-09. + transposing abij + The total correlation energy is -0.094163407349 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.86467568E-08. + Largest element of DIIS residual : 0.20571380E-09. + transposing abij + The total correlation energy is -0.094163407977 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.62971893E-09. + Largest element of DIIS residual : -0.68981533E-10. + transposing abij + The total correlation energy is -0.094163407995 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.18449480E-09. + Largest element of DIIS residual : -0.24973733E-10. + transposing abij + The total correlation energy is -0.094163408015 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.21170372E-09. + Largest element of DIIS residual : -0.52115067E-11. + transposing abij + The total correlation energy is -0.094163408038 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.71648174E-11. + Largest element of DIIS residual : -0.46508027E-11. + Amplitude equations converged in 20iterations. + The total correlation energy is -0.094163408038 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 3 ] 0.01180 [ 1 13 ]-0.01083 [ 1 9 ] 0.00955 +[ 1 6 ]-0.00942 [ 1 7 ] 0.00935 [ 1 18 ]-0.00568 +[ 1 5 ]-0.00548 [ 1 20 ] 0.00406 [ 1 29 ]-0.00147 +[ 2 45 ] 0.00066 [ 2 41 ] 0.00056 [ 2 54 ]-0.00051 +[ 2 42 ] 0.00045 [ 1 17 ]-0.00033 [ 1 12 ]-0.00027 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 63 symmetry allowed elements): 0.0246247118. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 142 112] 0.01042 [ 2 1 96 66] 0.01042 [ 2 1 93 66]-0.00984 +[ 2 1 139 112]-0.00984 [ 2 1 48 9]-0.00611 [ 2 1 138 112] 0.00601 +[ 2 1 92 66] 0.00601 [ 2 1 45 9]-0.00598 [ 2 1 145 112]-0.00579 +[ 2 1 99 66]-0.00579 [ 2 1 45 3]-0.00486 [ 2 1 41 9]-0.00449 +[ 2 1 48 3]-0.00448 [ 2 1 45 6] 0.00444 [ 2 1 48 6] 0.00422 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2210 symmetry allowed elements): 0.0311482527. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 13 ] 0.02029 [ 1 7 ]-0.01819 [ 1 19 ]-0.01105 +[ 1 4 ] 0.01040 [ 1 28 ] 0.00249 [ 1 18 ]-0.00167 +[ 1 2 ]-0.00127 [ 1 5 ] 0.00066 [ 1 16 ] 0.00042 +[ 1 8 ]-0.00031 [ 1 26 ] 0.00022 [ 1 11 ] 0.00022 +[ 1 38 ]-0.00013 [ 1 29 ] 0.00008 [ 1 36 ]-0.00004 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0313700986. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.13790 [ 1 1 66 66]-0.13790 [ 2 1 13 40] 0.02941 +[ 2 1 7 40]-0.02731 [ 2 1 142 112] 0.02608 [ 2 1 96 66] 0.02608 +[ 2 1 93 66]-0.02398 [ 2 1 139 112]-0.02398 [ 1 1 112 113]-0.01857 +[ 1 1 66 67]-0.01857 [ 1 1 113 112]-0.01756 [ 1 1 67 66]-0.01756 +[ 2 1 5 40] 0.01660 [ 2 1 112 142] 0.01615 [ 2 1 66 96] 0.01615 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9225 symmetry allowed elements): 0.2258680979. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.068465325392 -52.884299566484 DIIS + 1 -0.082320456156 -52.898154697248 DIIS + 2 -0.088395219158 -52.904229460251 DIIS + 3 -0.093791232960 -52.909625474052 DIIS + 4 -0.094062326859 -52.909896567951 DIIS + 5 -0.094167379852 -52.910001620944 DIIS + 6 -0.094160958632 -52.909995199724 DIIS + 7 -0.094162602689 -52.909996843781 DIIS + 8 -0.094163161355 -52.909997402448 DIIS + 9 -0.094163295680 -52.909997536772 DIIS + 10 -0.094163356910 -52.909997598002 DIIS + 11 -0.094163378779 -52.909997619871 DIIS + 12 -0.094163394964 -52.909997636057 DIIS + 13 -0.094163402077 -52.909997643170 DIIS + 14 -0.094163407463 -52.909997648555 DIIS + 15 -0.094163406783 -52.909997647875 DIIS + 16 -0.094163407349 -52.909997648441 DIIS + 17 -0.094163407977 -52.909997649069 DIIS + 18 -0.094163407995 -52.909997649087 DIIS + 19 -0.094163408015 -52.909997649107 DIIS + 20 -0.094163408038 -52.909997649131 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.81583424109215 a.u. + The correlation energy is -0.09416340803848 a.u. + The total energy is -52.90999764913064 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 823.25/ 613.71 seconds. +--executable xvcc finished with status 0 in 613.83 seconds (walltime). + The final electronic energy is -52.909997649130638 a.u. + This computation required 709.50 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt b/N2+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt new file mode 100644 index 0000000..e7b28ea --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt @@ -0,0 +1,1617 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra39 + Sun 24 Mar 2024 01:41:28 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 1.09 seconds. +--executable xjoda finished with status 0 in 1.20 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 7 1 1 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 432300.000000000 5.590000000000000E-006 -1.230000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 64700.0000000000 4.351000000000000E-005 -9.580000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14720.0000000000 2.289300000000000E-004 -5.051000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4170.00000000000 9.650200000000000E-004 -2.126400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1361.00000000000 3.502190000000000E-003 -7.753400000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 491.200000000000 1.129212000000000E-002 -2.506240000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 191.600000000000 3.261283000000000E-002 -7.365290000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 79.4100000000000 8.329727000000001E-002 -1.930167000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 34.5300000000000 0.179985660000000 -4.471738000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.5800000000000 0.305003510000000 -8.606647000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 7.23200000000000 0.341159320000000 -0.133296270000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.38200000000000 0.177482690000000 -0.105965480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.36900000000000 1.988409000000000E-002 0.134667340000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.624800000000000 -1.246630000000000E-003 0.433940070000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.274700000000000 1.040110000000000E-003 0.452949020000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.119200000000000 -1.265900000000000E-004 0.134021640000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.714000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 415.900000000000 1.484100000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 98.6100000000000 1.276340000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.9200000000000 6.702420000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 12.0000000000000 2.526170000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 4.91900000000000 7.518943000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.14800000000000 0.174015050000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.969600000000000 0.292792090000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.439900000000000 0.348264780000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.197800000000000 0.255936550000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 8.603000000000000E-002 6.947929000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.150000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 6.71700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.89600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.24900000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.538000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.232000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 8.740000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 3.82900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.79500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.841000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.394000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.85600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.70200000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.751000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.326000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.87500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.17000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.587000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.09900000000000 1.00000000000000 0.000000000000000E+000 + 1.04100000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 480501 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4112177 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2362297 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10108923 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17063898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 62.22/ 62.50 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 62.37/ 62.76 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 62.84 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.037318474271281 0.1074438650D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.774706811636086 0.9493248530D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.815014643751056 0.3557485488D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815809423099743 0.4986212522D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815833705049549 0.1429881712D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815834233287632 0.1352899685D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815834240966865 0.1278161660D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815834241090535 0.2542911065D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815834241092261 0.3766976301D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815834241092482 0.1957907824D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815834241092332 0.5599777045D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815834241092332 0.8905183257D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -52.815834241092169 0.1167701491D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.815834241092155 0.1307054465D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1399619444 -466.4020759306 Ag Ag (1) + 2 2 -2.1529752366 -58.5854346149 Ag Ag (1) + 3 41 -1.7557394431 -47.7760991369 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 67 -1.0385015552 -28.2590639814 u B3u (3) + 5 113 -1.0385015552 -28.2590639814 u B1u (5) + 6 3 -0.3987135607 -10.8495475681 Ag Ag (1) + 7 42 -0.3168494347 -8.6219114483 Au B2u (2) + 8 114 -0.3067334100 -8.3466404209 u B1u (5) + 9 68 -0.3067334100 -8.3466404209 u B3u (3) + 10 4 -0.2156067976 -5.8669592332 g Ag (1) + 11 159 -0.2156067976 -5.8669592332 g B2g (7) + 12 139 -0.2133728035 -5.8061691630 g B3g (6) + 13 93 -0.2133728035 -5.8061691630 g B1g (4) + 14 5 -0.2125212923 -5.7829983651 Ag Ag (1) + 15 43 -0.1383059683 -3.7634967295 Au B2u (2) + 16 69 -0.1310659845 -3.5664867556 u B3u (3) + 17 115 -0.1310659845 -3.5664867556 u B1u (5) + 18 6 -0.1025388531 -2.7902240440 Ag Ag (1) + 19 70 0.0930211226 2.5312334304 u B3u (3) + 20 116 0.0930211226 2.5312334304 u B1u (5) + 21 44 0.0971650141 2.6439944530 u B2u (2) + 22 179 0.0971650141 2.6439944530 u Au (8) + 23 71 0.0996816547 2.7124757250 u B3u (3) + 24 117 0.0996816547 2.7124757250 u B1u (5) + 25 45 0.1005264489 2.7354637433 Au B2u (2) + 26 7 0.1414822537 3.8499278504 Ag Ag (1) + 27 140 0.1421841991 3.8690287547 g B3g (6) + 28 94 0.1421841991 3.8690287547 g B1g (4) + 29 8 0.1448154227 3.9406279901 g Ag (1) + 30 160 0.1448154227 3.9406279901 g B2g (7) + 31 46 0.2585115240 7.0344561917 Au B2u (2) + 32 72 0.2807796762 7.6404034209 u B3u (3) + 33 118 0.2807796762 7.6404034209 u B1u (5) + 34 9 0.7529325636 20.4883366621 Ag Ag (1) + 35 10 0.9579825556 26.0680306114 g Ag (1) + 36 161 0.9579825556 26.0680306114 g B2g (7) + 37 141 0.9645422588 26.2465292110 g B3g (6) + 38 95 0.9645422588 26.2465292110 g B1g (4) + 39 11 0.9692482648 26.3745861427 g Ag (1) + 40 162 0.9692482648 26.3745861427 g B2g (7) + 41 142 0.9720741672 26.4514828567 g B3g (6) + 42 96 0.9720741672 26.4514828567 g B1g (4) + 43 12 0.9730159543 26.4771101859 Ag Ag (1) + 44 119 1.0356388179 28.1811649383 u B1u (5) + 45 73 1.0356388179 28.1811649383 u B3u (3) + 46 47 1.0449809023 28.4353759783 u B2u (2) + 47 180 1.0449809023 28.4353759783 u Au (8) + 48 74 1.0506075983 28.5884861603 u B3u (3) + 49 120 1.0506075983 28.5884861603 u B1u (5) + 50 48 1.0524888486 28.6396775830 Au B2u (2) + 51 13 1.1236864363 30.5770624402 Ag Ag (1) + 52 143 1.1266683893 30.6582055070 g B3g (6) + 53 97 1.1266683893 30.6582055070 g B1g (4) + 54 14 1.1368574470 30.9354638611 g Ag (1) + 55 163 1.1368574470 30.9354638611 g B2g (7) + 56 49 1.5433659498 41.9971225859 Au B2u (2) + 57 75 1.5695130767 42.7086220822 u B3u (3) + 58 121 1.5695130767 42.7086220822 u B1u (5) + 59 122 2.6432742342 71.9271486169 u B1u (5) + 60 76 2.6432742342 71.9271486169 u B3u (3) + 61 50 2.6523337894 72.1736716476 B2u (2) + 62 181 2.6523337894 72.1736716476 Au (8) + 63 77 2.6594107819 72.3662464047 u B3u (3) + 64 123 2.6594107819 72.3662464047 u B1u (5) + 65 51 2.6644824084 72.5042523767 u B2u (2) + 66 182 2.6644824084 72.5042523767 u Au (8) + 67 78 2.6675320957 72.5872385879 u B3u (3) + 68 124 2.6675320957 72.5872385879 u B1u (5) + 69 52 2.6685497826 72.6149312555 Au B2u (2) + 70 125 3.2294019820 87.8764954837 u B1u (5) + 71 79 3.2294019820 87.8764954837 u B3u (3) + 72 183 3.2444780127 88.2867351368 u Au (8) + 73 53 3.2444780127 88.2867351368 u B2u (2) + 74 126 3.2535375619 88.5332580037 u B1u (5) + 75 80 3.2535375619 88.5332580037 u B3u (3) + 76 54 3.2565607175 88.6155222494 Au B2u (2) + 77 164 3.4026573904 92.5910148292 g B2g (7) + 78 15 3.4026573904 92.5910148292 g Ag (1) + 79 144 3.4178113992 93.0033763729 g B3g (6) + 80 98 3.4178113992 93.0033763729 g B1g (4) + 81 16 3.4285873769 93.2966056340 g Ag (1) + 82 165 3.4285873769 93.2966056340 g B2g (7) + 83 145 3.4350152328 93.4715164848 g B3g (6) + 84 99 3.4350152328 93.4715164848 g B1g (4) + 85 17 3.4371487689 93.5295729532 Ag Ag (1) + 86 18 3.6500961475 99.3241657153 Ag Ag (1) + 87 146 3.6670628214 99.7858523849 g B3g (6) + 88 100 3.6670628214 99.7858523849 g B1g (4) + 89 166 3.6690098636 99.8388340972 g B2g (7) + 90 19 3.6690098636 99.8388340972 g Ag (1) + 91 20 3.6730561914 99.9489402731 Ag Ag (1) + 92 55 5.0499201383 137.4153130231 Au B2u (2) + 93 81 5.0510960470 137.4473111243 u B3u (3) + 94 127 5.0510960470 137.4473111243 u B1u (5) + 95 21 6.2381959165 169.7499408079 XXXX XXXX (1) + 96 167 6.2381959165 169.7499408079 XXXX XXXX (7) + 97 101 6.2513182131 170.1070166511 XXXX XXXX (4) + 98 147 6.2513182131 170.1070166511 XXXX XXXX (6) + 99 168 6.2620916634 170.4001771382 g B2g (7) + 100 22 6.2620916634 170.4001771382 g Ag (1) + 101 148 6.2704942681 170.6288236361 g B3g (6) + 102 102 6.2704942681 170.6288236361 g B1g (4) + 103 23 6.2765086782 170.7924840572 g Ag (1) + 104 169 6.2765086782 170.7924840572 g B2g (7) + 105 149 6.2801223709 170.8908176333 g B3g (6) + 106 103 6.2801223709 170.8908176333 g B1g (4) + 107 24 6.2813277789 170.9236184526 Ag Ag (1) + 108 82 7.2962017161 198.5397422614 u B3u (3) + 109 128 7.2962017161 198.5397422614 u B1u (5) + 110 56 7.3153013403 199.0594694566 B2u (2) + 111 184 7.3153013403 199.0594694566 Au (8) + 112 129 7.3302107725 199.4651757336 u B1u (5) + 113 83 7.3302107725 199.4651757336 u B3u (3) + 114 57 7.3408895174 199.7557591538 u B2u (2) + 115 185 7.3408895174 199.7557591538 u Au (8) + 116 84 7.3473084615 199.9304275027 u B3u (3) + 117 130 7.3473084615 199.9304275027 u B1u (5) + 118 58 7.3494500627 199.9887034346 Au B2u (2) + 119 131 8.1414468589 221.5400319080 u B1u (5) + 120 85 8.1414468589 221.5400319080 u B3u (3) + 121 186 8.1668965913 222.2325543349 u Au (8) + 122 59 8.1668965913 222.2325543349 u B2u (2) + 123 86 8.1822137389 222.6493551102 u B3u (3) + 124 132 8.1822137389 222.6493551102 u B1u (5) + 125 60 8.1873280393 222.7885222992 Au B2u (2) + 126 170 8.9981500176 244.8521100202 g B2g (7) + 127 25 8.9981500176 244.8521100202 g Ag (1) + 128 150 9.0243456724 245.5649300252 g B1g (6) + 129 104 9.0243456724 245.5649300252 g B3g (4) + 130 26 9.0430242746 246.0732006318 g Ag (1) + 131 171 9.0430242746 246.0732006318 g B2g (7) + 132 105 9.0542163356 246.3777520949 g B1g (4) + 133 151 9.0542163356 246.3777520949 g B3g (6) + 134 27 9.0579443369 246.4791961673 Ag Ag (1) + 135 28 10.1082388639 275.0591632244 g Ag (1) + 136 172 10.1082388639 275.0591632244 g B2g (7) + 137 152 10.1296018254 275.6404789616 g B3g (6) + 138 106 10.1296018254 275.6404789616 g B1g (4) + 139 29 10.1368486277 275.8376744755 Ag Ag (1) + 140 30 13.5457616821 368.5989145764 Ag Ag (1) + 141 31 16.0732485031 437.3753275001 XXXX XXXX (1) + 142 173 16.0732485031 437.3753275001 XXXX XXXX (7) + 143 153 16.0975804542 438.0374335524 XXXX XXXX (6) + 144 107 16.0975804542 438.0374335524 XXXX XXXX (4) + 145 32 16.1175422557 438.5806217867 g Ag (1) + 146 174 16.1175422557 438.5806217867 g B2g (7) + 147 154 16.1331018011 439.0040185410 g B3g (6) + 148 108 16.1331018011 439.0040185410 g B1g (4) + 149 175 16.1442338995 439.3069383381 g B2g (7) + 150 33 16.1442338995 439.3069383381 g Ag (1) + 151 155 16.1509204378 439.4888882948 g B3g (6) + 152 109 16.1509204378 439.4888882948 g B1g (4) + 153 34 16.1531504995 439.5495713601 Ag Ag (1) + 154 87 16.7076004189 454.6369206917 u B3u (3) + 155 133 16.7076004189 454.6369206917 u B1u (5) + 156 61 16.7274101394 455.1759705920 Au B2u (2) + 157 88 18.8945852845 514.1478043618 u B3u (3) + 158 134 18.8945852845 514.1478043619 u B1u (5) + 159 62 18.9252788921 514.9830198838 B2u (2) + 160 187 18.9252788921 514.9830198838 Au (8) + 161 89 18.9491794332 515.6333866719 u B3u (3) + 162 135 18.9491794332 515.6333866719 u B1u (5) + 163 188 18.9662680946 516.0983927902 u Au (8) + 164 63 18.9662680946 516.0983927902 u B2u (2) + 165 90 18.9765285326 516.3775935016 u B3u (3) + 166 136 18.9765285326 516.3775935016 u B1u (5) + 167 64 18.9799499320 516.4706945121 Au B2u (2) + 168 91 19.5129569090 530.9745517186 u B3u (3) + 169 137 19.5129569090 530.9745517186 u B1u (5) + 170 189 19.5473546655 531.9105622585 u Au (8) + 171 65 19.5473546655 531.9105622585 u B2u (2) + 172 92 19.5680882577 532.4747519863 u B3u (3) + 173 138 19.5680882577 532.4747519863 u B1u (5) + 174 66 19.5750161879 532.6632705500 Au B2u (2) + 175 176 22.5227512665 612.8752199346 g B2g (7) + 176 35 22.5227512665 612.8752199346 g Ag (1) + 177 156 22.5576488925 613.8248326154 g B3g (6) + 178 110 22.5576488925 613.8248326154 g B1g (4) + 179 177 22.5826101489 614.5040629347 g B2g (7) + 180 36 22.5826101489 614.5040629347 g Ag (1) + 181 111 22.5976004887 614.9119708171 g B1g (4) + 182 157 22.5976004887 614.9119708171 g B3g (6) + 183 37 22.6025995180 615.0480013204 Ag Ag (1) + 184 178 26.6092432113 724.0743190059 g B2g (7) + 185 38 26.6092432113 724.0743190059 g Ag (1) + 186 158 26.6437186732 725.0124440194 g B3g (6) + 187 112 26.6437186732 725.0124440194 g B1g (4) + 188 39 26.6552879979 725.3272613492 Ag Ag (1) + 189 40 73.3345114029 1995.5335062361 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0956349172 -465.1958761993 Ag Ag (1) + 2 2 -1.9910766266 -54.1799494662 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 -0.9972178808 -27.1356780870 u B3u (3) + 4 113 -0.9972178808 -27.1356780870 u B1u (5) + 5 41 -0.9153060844 -24.9067447901 Au B2u (2) + 6 3 -0.3919843300 -10.6664358901 Ag Ag (1) + 7 114 -0.3040045258 -8.2723837067 u B1u (5) + 8 68 -0.3040045258 -8.2723837067 u B3u (3) + 9 42 -0.2926416186 -7.9631832831 Au B2u (2) + 10 4 -0.2147348181 -5.8432314647 g Ag (1) + 11 159 -0.2147348181 -5.8432314647 g B2g (7) + 12 93 -0.2070786189 -5.6348956924 g B1g (4) + 13 139 -0.2070786189 -5.6348956924 g B3g (6) + 14 5 -0.2045902343 -5.5671833063 Ag Ag (1) + 15 115 -0.1290472559 -3.5115543572 u B1u (5) + 16 69 -0.1290472559 -3.5115543572 u B3u (3) + 17 43 -0.1204666888 -3.2780652553 Au B2u (2) + 18 6 -0.0956095078 -2.6016669739 Ag Ag (1) + 19 70 0.0931794637 2.5355421119 u B3u (3) + 20 116 0.0931794637 2.5355421119 u B1u (5) + 21 179 0.0979868689 2.6663582583 u Au (8) + 22 44 0.0979868689 2.6663582583 u B2u (2) + 23 71 0.1008954739 2.7455054236 u B3u (3) + 24 117 0.1008954739 2.7455054236 u B1u (5) + 25 45 0.1018717484 2.7720712027 Au B2u (2) + 26 7 0.1479755597 4.0266196893 g Ag (1) + 27 160 0.1479755597 4.0266196893 g B2g (7) + 28 140 0.1652625768 4.4970233385 g B3g (6) + 29 94 0.1652625768 4.4970233385 g B1g (4) + 30 8 0.1709131447 4.6507831081 Ag Ag (1) + 31 72 0.2870601444 7.8113036494 u B3u (3) + 32 118 0.2870601444 7.8113036494 u B1u (5) + 33 46 0.3122495819 8.4967430886 Au B2u (2) + 34 9 0.7738774433 21.0582758143 Ag Ag (1) + 35 10 0.9582313919 26.0748017909 g Ag (1) + 36 161 0.9582313919 26.0748017909 g B2g (7) + 37 141 0.9656429245 26.2764798473 g B3g (6) + 38 95 0.9656429245 26.2764798473 g B1g (4) + 39 11 0.9709876786 26.4219180000 g Ag (1) + 40 162 0.9709876786 26.4219180000 g B2g (7) + 41 142 0.9742166808 26.5097836151 g B3g (6) + 42 96 0.9742166808 26.5097836151 g B1g (4) + 43 12 0.9752968996 26.5391778638 Ag Ag (1) + 44 119 1.0371401354 28.2220178636 u B1u (5) + 45 73 1.0371401354 28.2220178636 u B3u (3) + 46 180 1.0527136873 28.6457957546 u Au (8) + 47 47 1.0527136873 28.6457957546 u B2u (2) + 48 74 1.0620791061 28.9006417562 u B3u (3) + 49 120 1.0620791061 28.9006417562 u B1u (5) + 50 48 1.0652187377 28.9860754760 Au B2u (2) + 51 13 1.1447154198 31.1492901721 g Ag (1) + 52 163 1.1447154198 31.1492901721 g B2g (7) + 53 143 1.1803554437 32.1191045257 g B3g (6) + 54 97 1.1803554437 32.1191045257 g B1g (4) + 55 14 1.1921510636 32.4400796615 Ag Ag (1) + 56 75 1.5814744442 43.0341074394 u B3u (3) + 57 121 1.5814744442 43.0341074394 u B1u (5) + 58 49 1.6320061008 44.4091437189 Au B2u (2) + 59 76 2.6436541310 71.9374861346 u B3u (3) + 60 122 2.6436541310 71.9374861346 u B1u (5) + 61 50 2.6538636469 72.2153011872 B2u (2) + 62 181 2.6538636469 72.2153011872 Au (8) + 63 77 2.6618421800 72.4324081101 u B3u (3) + 64 123 2.6618421800 72.4324081101 u B1u (5) + 65 51 2.6675619482 72.5880509170 u B2u (2) + 66 182 2.6675619482 72.5880509170 u Au (8) + 67 78 2.6710022952 72.6816675157 u B3u (3) + 68 124 2.6710022952 72.6816675157 u B1u (5) + 69 52 2.6721505079 72.7129119742 Au B2u (2) + 70 125 3.2338642325 87.9979194934 u B1u (5) + 71 79 3.2338642325 87.9979194934 u B3u (3) + 72 183 3.2666765107 88.8907869762 u Au (8) + 73 53 3.2666765107 88.8907869762 u B2u (2) + 74 126 3.2865134998 89.4305788934 u B1u (5) + 75 80 3.2865134998 89.4305788934 u B3u (3) + 76 54 3.2931611365 89.6114702833 Au B2u (2) + 77 164 3.4043815515 92.6379316388 g B2g (7) + 78 15 3.4043815515 92.6379316388 g Ag (1) + 79 144 3.4253392056 93.2082183987 g B3g (6) + 80 98 3.4253392056 93.2082183987 g B1g (4) + 81 16 3.4404300159 93.6188602224 g Ag (1) + 82 165 3.4404300159 93.6188602224 g B2g (7) + 83 145 3.4495448311 93.8668869554 g B3g (6) + 84 99 3.4495448311 93.8668869554 g B1g (4) + 85 17 3.4525936697 93.9498500713 Ag Ag (1) + 86 166 3.6803297460 100.1468637569 g B2g (7) + 87 18 3.6803297460 100.1468637569 g Ag (1) + 88 19 3.6897308604 100.4026810846 Ag Ag (1) + 89 146 3.7363780787 101.6720164258 g B3g (6) + 90 100 3.7363780787 101.6720164258 g B1g (4) + 91 20 3.7568637422 102.2294596719 Ag Ag (1) + 92 81 5.0668758456 137.8767012743 u B3u (3) + 93 127 5.0668758456 137.8767012743 u B1u (5) + 94 55 5.1438192849 139.9704387005 Au B2u (2) + 95 21 6.2388427186 169.7675411877 XXXX XXXX (1) + 96 167 6.2388427186 169.7675411877 XXXX XXXX (7) + 97 101 6.2537833828 170.1740973310 XXXX XXXX (4) + 98 147 6.2537833828 170.1740973310 XXXX XXXX (6) + 99 168 6.2660590963 170.5081364756 g B2g (7) + 100 22 6.2660590963 170.5081364756 g Ag (1) + 101 148 6.2756394238 170.7688304423 g B3g (6) + 102 102 6.2756394238 170.7688304423 g B1g (4) + 103 23 6.2825001617 170.9555206107 g Ag (1) + 104 169 6.2825001617 170.9555206107 g B2g (7) + 105 149 6.2866237244 171.0677284565 g B3g (6) + 106 103 6.2866237244 171.0677284565 g B1g (4) + 107 24 6.2879994382 171.1051635324 Ag Ag (1) + 108 82 7.2978695096 198.5851252286 u B3u (3) + 109 128 7.2978695096 198.5851252286 u B1u (5) + 110 56 7.3219434372 199.2402101018 B2u (2) + 111 184 7.3219434372 199.2402101018 Au (8) + 112 129 7.3407593494 199.7522171040 u B1u (5) + 113 83 7.3407593494 199.7522171040 u B3u (3) + 114 57 7.3542497590 200.1193098106 u B2u (2) + 115 185 7.3542497590 200.1193098106 u Au (8) + 116 84 7.3623645643 200.3401248894 u B3u (3) + 117 130 7.3623645643 200.3401248894 u B1u (5) + 118 58 7.3650729630 200.4138241653 Au B2u (2) + 119 131 8.1482859568 221.7261332223 u B1u (5) + 120 85 8.1482859568 221.7261332223 u B3u (3) + 121 59 8.1989875908 223.1057948255 u B2u (2) + 122 186 8.1989875908 223.1057948255 u Au (8) + 123 86 8.2296915914 223.9412931572 u B3u (3) + 124 132 8.2296915914 223.9412931572 u B1u (5) + 125 60 8.2399792573 224.2212347777 Au B2u (2) + 126 170 9.0021120037 244.9599211433 g B2g (7) + 127 25 9.0021120037 244.9599211433 g Ag (1) + 128 150 9.0412091017 246.0238072658 g B3g (6) + 129 104 9.0412091017 246.0238072658 g B1g (4) + 130 26 9.0692567872 246.7870235883 g Ag (1) + 131 171 9.0692567872 246.7870235883 g B2g (7) + 132 105 9.0861457383 247.2465953137 g B1g (4) + 133 151 9.0861457383 247.2465953137 g B3g (6) + 134 27 9.0917865399 247.4000893290 Ag Ag (1) + 135 28 10.1194783585 275.3650054223 g Ag (1) + 136 172 10.1194783585 275.3650054223 g B2g (7) + 137 152 10.1892852225 277.2645467625 g B3g (6) + 138 106 10.1892852225 277.2645467625 g B1g (4) + 139 29 10.2129820757 277.9093709198 Ag Ag (1) + 140 30 13.5761428233 369.4256274567 Ag Ag (1) + 141 31 16.0750475584 437.4242822857 XXXX XXXX (1) + 142 173 16.0750475584 437.4242822857 XXXX XXXX (7) + 143 153 16.1044309280 438.2238444208 XXXX XXXX (6) + 144 107 16.1044309280 438.2238444208 XXXX XXXX (4) + 145 174 16.1285580179 438.8803759149 g B2g (7) + 146 32 16.1285580179 438.8803759149 g Ag (1) + 147 154 16.1473777430 439.3924866699 g B3g (6) + 148 108 16.1473777430 439.3924866699 g B1g (4) + 149 175 16.1608497048 439.7590773866 g B2g (7) + 150 33 16.1608497048 439.7590773866 g Ag (1) + 151 155 16.1689446780 439.9793528071 g B3g (6) + 152 109 16.1689446780 439.9793528071 g B1g (4) + 153 34 16.1716449762 440.0528316551 Ag Ag (1) + 154 87 16.7196372359 454.9644591353 u B3u (3) + 155 133 16.7196372359 454.9644591353 u B1u (5) + 156 61 16.7927197206 456.9531346465 Au B2u (2) + 157 88 18.8977663213 514.2343647730 u B3u (3) + 158 134 18.8977663213 514.2343647730 u B1u (5) + 159 62 18.9379417954 515.3275950028 B2u (2) + 160 187 18.9379417954 515.3275950028 Au (8) + 161 89 18.9692027209 516.1782480314 u B3u (3) + 162 135 18.9692027209 516.1782480314 u B1u (5) + 163 188 18.9915513093 516.7863840369 u Au (8) + 164 63 18.9915513093 516.7863840369 u B2u (2) + 165 90 19.0049708663 517.1515487484 u B3u (3) + 166 136 19.0049708663 517.1515487484 u B1u (5) + 167 64 19.0094460136 517.2733236980 Au B2u (2) + 168 91 19.5197399094 531.1591265435 u B3u (3) + 169 137 19.5197399094 531.1591265435 u B1u (5) + 170 189 19.5780009912 532.7444911762 u Au (8) + 171 65 19.5780009912 532.7444911762 u B2u (2) + 172 138 19.6132447906 533.7035237138 u B1u (5) + 173 92 19.6132447906 533.7035237138 u B3u (3) + 174 66 19.6250461698 534.0246555688 Au B2u (2) + 175 176 22.5274745275 613.0037464002 g B2g (7) + 176 35 22.5274745275 613.0037464002 g Ag (1) + 177 156 22.5774657193 614.3640758872 g B3g (6) + 178 110 22.5774657193 614.3640758872 g B1g (4) + 179 177 22.6132958207 615.3390625143 g B2g (7) + 180 36 22.6132958207 615.3390625143 g Ag (1) + 181 111 22.6348444114 615.9254294786 g B1g (4) + 182 157 22.6348444114 615.9254294786 g B3g (6) + 183 37 22.6420358752 616.1211191573 Ag Ag (1) + 184 178 26.6169619058 724.2843553620 g B2g (7) + 185 38 26.6169619058 724.2843553620 g Ag (1) + 186 158 26.6811047467 726.0297707970 g B3g (6) + 187 112 26.6811047467 726.0297707970 g B1g (4) + 188 39 26.7027204582 726.6179642100 Ag Ag (1) + 189 40 73.3452953667 1995.8269528102 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.47/ 2.91 seconds. +--executable xvscf finished with status 0 in 2.99 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 480501 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114658 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2362297 AO integrals were read. + 2640589 MO integrals (Spin case AAAA) were written to HF2AA. + 2640589 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4112177 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768923 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10108923 AO integrals were read. + 11732423 MO integrals (Spin case AAAA) were written to HF2AA. + 11732420 MO integrals (Spin case BBBB) were written to HF2BB. + 23464821 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1529752 1 95 0.9720742 4 + 2 -1.7557394 2 96 1.1266684 4 + 3 -0.3987136 1 97 3.4178114 4 + 4 -0.2156068 1 98 3.4350152 4 + 5 -0.2125213 1 99 3.6670628 4 + 6 -0.1025389 1 100 6.2513182 4 + 7 0.1414823 1 101 6.2704943 4 + 8 0.1448154 1 102 6.2801224 4 + 9 0.7529326 1 103 9.0243457 4 + 10 0.9579826 1 104 9.0542163 4 + 11 0.9692483 1 105 10.1296018 4 + 12 0.9730160 1 106 16.0975805 4 + 13 1.1236864 1 107 16.1331018 4 + 14 1.1368574 1 108 16.1509204 4 + 15 3.4026574 1 109 22.5576489 4 + 16 3.4285874 1 110 22.5976005 4 + 17 3.4371488 1 111 26.6437187 4 + 18 3.6500961 1 112 -1.0385016 5 + 19 3.6690099 1 113 -0.3067334 5 + 20 3.6730562 1 114 -0.1310660 5 + 21 6.2381959 1 115 0.0930211 5 + 22 6.2620917 1 116 0.0996817 5 + 23 6.2765087 1 117 0.2807797 5 + 24 6.2813278 1 118 1.0356388 5 + 25 8.9981500 1 119 1.0506076 5 + 26 9.0430243 1 120 1.5695131 5 + 27 9.0579443 1 121 2.6432742 5 + 28 10.1082389 1 122 2.6594108 5 + 29 10.1368486 1 123 2.6675321 5 + 30 13.5457617 1 124 3.2294020 5 + 31 16.0732485 1 125 3.2535376 5 + 32 16.1175423 1 126 5.0510960 5 + 33 16.1442339 1 127 7.2962017 5 + 34 16.1531505 1 128 7.3302108 5 + 35 22.5227513 1 129 7.3473085 5 + 36 22.5826101 1 130 8.1414469 5 + 37 22.6025995 1 131 8.1822137 5 + 38 26.6092432 1 132 16.7076004 5 + 39 26.6552880 1 133 18.8945853 5 + 40 73.3345114 1 134 18.9491794 5 + 41 -0.3168494 2 135 18.9765285 5 + 42 -0.1383060 2 136 19.5129569 5 + 43 0.0971650 2 137 19.5680883 5 + 44 0.1005264 2 138 -0.2133728 6 + 45 0.2585115 2 139 0.1421842 6 + 46 1.0449809 2 140 0.9645423 6 + 47 1.0524888 2 141 0.9720742 6 + 48 1.5433659 2 142 1.1266684 6 + 49 2.6523338 2 143 3.4178114 6 + 50 2.6644824 2 144 3.4350152 6 + 51 2.6685498 2 145 3.6670628 6 + 52 3.2444780 2 146 6.2513182 6 + 53 3.2565607 2 147 6.2704943 6 + 54 5.0499201 2 148 6.2801224 6 + 55 7.3153013 2 149 9.0243457 6 + 56 7.3408895 2 150 9.0542163 6 + 57 7.3494501 2 151 10.1296018 6 + 58 8.1668966 2 152 16.0975805 6 + 59 8.1873280 2 153 16.1331018 6 + 60 16.7274101 2 154 16.1509204 6 + 61 18.9252789 2 155 22.5576489 6 + 62 18.9662681 2 156 22.5976005 6 + 63 18.9799499 2 157 26.6437187 6 + 64 19.5473547 2 158 -0.2156068 7 + 65 19.5750162 2 159 0.1448154 7 + 66 -1.0385016 3 160 0.9579826 7 + 67 -0.3067334 3 161 0.9692483 7 + 68 -0.1310660 3 162 1.1368574 7 + 69 0.0930211 3 163 3.4026574 7 + 70 0.0996817 3 164 3.4285874 7 + 71 0.2807797 3 165 3.6690099 7 + 72 1.0356388 3 166 6.2381959 7 + 73 1.0506076 3 167 6.2620917 7 + 74 1.5695131 3 168 6.2765087 7 + 75 2.6432742 3 169 8.9981500 7 + 76 2.6594108 3 170 9.0430243 7 + 77 2.6675321 3 171 10.1082389 7 + 78 3.2294020 3 172 16.0732485 7 + 79 3.2535376 3 173 16.1175423 7 + 80 5.0510960 3 174 16.1442339 7 + 81 7.2962017 3 175 22.5227513 7 + 82 7.3302108 3 176 22.5826101 7 + 83 7.3473085 3 177 26.6092432 7 + 84 8.1414469 3 178 0.0971650 8 + 85 8.1822137 3 179 1.0449809 8 + 86 16.7076004 3 180 2.6523338 8 + 87 18.8945853 3 181 2.6644824 8 + 88 18.9491794 3 182 3.2444780 8 + 89 18.9765285 3 183 7.3153013 8 + 90 19.5129569 3 184 7.3408895 8 + 91 19.5680883 3 185 8.1668966 8 + 92 -0.2133728 4 186 18.9252789 8 + 93 0.1421842 4 187 18.9662681 8 + 94 0.9645423 4 188 19.5473547 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9910766 1 95 0.9742167 4 + 2 -0.3919843 1 96 1.1803554 4 + 3 -0.2147348 1 97 3.4253392 4 + 4 -0.2045902 1 98 3.4495448 4 + 5 -0.0956095 1 99 3.7363781 4 + 6 0.1479756 1 100 6.2537834 4 + 7 0.1709131 1 101 6.2756394 4 + 8 0.7738774 1 102 6.2866237 4 + 9 0.9582314 1 103 9.0412091 4 + 10 0.9709877 1 104 9.0861457 4 + 11 0.9752969 1 105 10.1892852 4 + 12 1.1447154 1 106 16.1044309 4 + 13 1.1921511 1 107 16.1473777 4 + 14 3.4043816 1 108 16.1689447 4 + 15 3.4404300 1 109 22.5774657 4 + 16 3.4525937 1 110 22.6348444 4 + 17 3.6803297 1 111 26.6811047 4 + 18 3.6897309 1 112 -0.9972179 5 + 19 3.7568637 1 113 -0.3040045 5 + 20 6.2388427 1 114 -0.1290473 5 + 21 6.2660591 1 115 0.0931795 5 + 22 6.2825002 1 116 0.1008955 5 + 23 6.2879994 1 117 0.2870601 5 + 24 9.0021120 1 118 1.0371401 5 + 25 9.0692568 1 119 1.0620791 5 + 26 9.0917865 1 120 1.5814744 5 + 27 10.1194784 1 121 2.6436541 5 + 28 10.2129821 1 122 2.6618422 5 + 29 13.5761428 1 123 2.6710023 5 + 30 16.0750476 1 124 3.2338642 5 + 31 16.1285580 1 125 3.2865135 5 + 32 16.1608497 1 126 5.0668758 5 + 33 16.1716450 1 127 7.2978695 5 + 34 22.5274745 1 128 7.3407593 5 + 35 22.6132958 1 129 7.3623646 5 + 36 22.6420359 1 130 8.1482860 5 + 37 26.6169619 1 131 8.2296916 5 + 38 26.7027205 1 132 16.7196372 5 + 39 73.3452954 1 133 18.8977663 5 + 40 -0.9153061 2 134 18.9692027 5 + 41 -0.2926416 2 135 19.0049709 5 + 42 -0.1204667 2 136 19.5197399 5 + 43 0.0979869 2 137 19.6132448 5 + 44 0.1018717 2 138 -0.2070786 6 + 45 0.3122496 2 139 0.1652626 6 + 46 1.0527137 2 140 0.9656429 6 + 47 1.0652187 2 141 0.9742167 6 + 48 1.6320061 2 142 1.1803554 6 + 49 2.6538636 2 143 3.4253392 6 + 50 2.6675619 2 144 3.4495448 6 + 51 2.6721505 2 145 3.7363781 6 + 52 3.2666765 2 146 6.2537834 6 + 53 3.2931611 2 147 6.2756394 6 + 54 5.1438193 2 148 6.2866237 6 + 55 7.3219434 2 149 9.0412091 6 + 56 7.3542498 2 150 9.0861457 6 + 57 7.3650730 2 151 10.1892852 6 + 58 8.1989876 2 152 16.1044309 6 + 59 8.2399793 2 153 16.1473777 6 + 60 16.7927197 2 154 16.1689447 6 + 61 18.9379418 2 155 22.5774657 6 + 62 18.9915513 2 156 22.6348444 6 + 63 19.0094460 2 157 26.6811047 6 + 64 19.5780010 2 158 -0.2147348 7 + 65 19.6250462 2 159 0.1479756 7 + 66 -0.9972179 3 160 0.9582314 7 + 67 -0.3040045 3 161 0.9709877 7 + 68 -0.1290473 3 162 1.1447154 7 + 69 0.0931795 3 163 3.4043816 7 + 70 0.1008955 3 164 3.4404300 7 + 71 0.2870601 3 165 3.6803297 7 + 72 1.0371401 3 166 6.2388427 7 + 73 1.0620791 3 167 6.2660591 7 + 74 1.5814744 3 168 6.2825002 7 + 75 2.6436541 3 169 9.0021120 7 + 76 2.6618422 3 170 9.0692568 7 + 77 2.6710023 3 171 10.1194784 7 + 78 3.2338642 3 172 16.0750476 7 + 79 3.2865135 3 173 16.1285580 7 + 80 5.0668758 3 174 16.1608497 7 + 81 7.2978695 3 175 22.5274745 7 + 82 7.3407593 3 176 22.6132958 7 + 83 7.3623646 3 177 26.6169619 7 + 84 8.1482860 3 178 0.0979869 8 + 85 8.2296916 3 179 1.0527137 8 + 86 16.7196372 3 180 2.6538636 8 + 87 18.8977663 3 181 2.6675619 8 + 88 18.9692027 3 182 3.2666765 8 + 89 19.0049709 3 183 7.3219434 8 + 90 19.5197399 3 184 7.3542498 8 + 91 19.6132448 3 185 8.1989876 8 + 92 -0.2070786 4 186 18.9379418 8 + 93 0.1652626 4 187 18.9915513 8 + 94 0.9656429 4 188 19.5780010 8 +------------------------------------------------------------------------ + -2.15297523663838 -1.75573944310708 -0.398713560739252 + -0.215606797602603 -0.212521292288491 -0.102538853060880 + 0.141482253723183 0.144815422727386 0.752932563586590 + 0.957982555615360 0.969248264780259 0.973015954267444 + 1.12368643632595 1.13685744698626 3.40265739040678 + 3.42858737692956 3.43714876889228 3.65009614745682 + 3.66900986361618 3.67305619136943 6.23819591648784 + 6.26209166337910 6.27650867824532 6.28132777889539 + 8.99815001762205 9.04302427460511 9.05794433690111 + 10.1082388639010 10.1368486276766 13.5457616820907 + 16.0732485030540 16.1175422557434 16.1442338994825 + 16.1531504995121 22.5227512664640 22.5826101489101 + 22.6025995179796 26.6092432112778 26.6552879979336 + 73.3345114029039 -0.316849434723943 -0.138305968282976 + 9.716501414448053E-002 0.100526448917462 0.258511523954885 + 1.04498090230611 1.05248884858060 1.54336594977876 + 2.65233378937974 2.66448240836887 2.66854978257084 + 3.24447801271314 3.25656071750315 5.04992013831477 + 7.31530134026807 7.34088951735599 7.34945006267317 + 8.16689659133418 8.18732803930703 16.7274101393911 + 18.9252788920606 18.9662680946316 18.9799499319863 + 19.5473546654922 19.5750161878935 -1.03850155524960 + -0.306733409992013 -0.131065984525951 9.302112256479002E-002 + 9.968165473591852E-002 0.280779676232208 1.03563881791859 + 1.05060759830069 1.56951307672936 2.64327423415323 + 2.65941078191121 2.66753209569978 3.22940198195349 + 3.25353756191838 5.05109604696931 7.29620171613283 + 7.33021077250932 7.34730846145377 8.14144685889053 + 8.18221373890917 16.7076004188620 18.8945852845485 + 18.9491794331895 18.9765285325979 19.5129569090034 + 19.5680882577374 -0.213372803492795 0.142184199085641 + 0.964542258849212 0.972074167192545 1.12666838934017 + 3.41781139921552 3.43501523280835 3.66706282139723 + 6.25131821306489 6.27049426807713 6.28012237089250 + 9.02434567237934 9.05421633561300 10.1296018254478 + 16.0975804542318 16.1331018011019 16.1509204377618 + 22.5576488924637 22.5976004886654 26.6437186732459 + -1.03850155524960 -0.306733409992016 -0.131065984525937 + 9.302112256479070E-002 9.968165473592001E-002 0.280779676232232 + 1.03563881791858 1.05060759830070 1.56951307672950 + 2.64327423415323 2.65941078191121 2.66753209569979 + 3.22940198195345 3.25353756191838 5.05109604696963 + 7.29620171613290 7.33021077250931 7.34730846145379 + 8.14144685889048 8.18221373890921 16.7076004188638 + 18.8945852845487 18.9491794331895 18.9765285325980 + 19.5129569090034 19.5680882577374 -0.213372803492797 + 0.142184199085620 0.964542258849202 0.972074167192537 + 1.12666838934008 3.41781139921550 3.43501523280831 + 3.66706282139705 6.25131821306492 6.27049426807712 + 6.28012237089248 9.02434567237934 9.05421633561311 + 10.1296018254475 16.0975804542318 16.1331018011018 + 16.1509204377617 22.5576488924637 22.5976004886655 + 26.6437186732456 -0.215606797602584 0.144815422727404 + 0.957982555615369 0.969248264780262 1.13685744698631 + 3.40265739040677 3.42858737692959 3.66900986361616 + 6.23819591648785 6.26209166337905 6.27650867824533 + 8.99815001762200 9.04302427460515 10.1082388639010 + 16.0732485030541 16.1175422557435 16.1442338994825 + 22.5227512664639 22.5826101489100 26.6092432112777 + 9.716501414448342E-002 1.04498090230611 2.65233378937978 + 2.66448240836890 3.24447801271312 7.31530134026809 + 7.34088951735609 8.16689659133414 18.9252788920606 + 18.9662680946316 19.5473546654922 + -1.99107662663748 -0.391984329988683 -0.214734818100787 + -0.204590234331250 -9.560950781596955E-002 0.147975559715756 + 0.170913144684326 0.773877443303023 0.958231391898070 + 0.970987678634534 0.975296899599500 1.14471541980036 + 1.19215106357001 3.40438155153830 3.44043001585950 + 3.45259366972535 3.68032974600099 3.68973086037877 + 3.75686374224989 6.23884271858607 6.26605909626764 + 6.28250016170462 6.28799943821966 9.00211200373199 + 9.06925678715515 9.09178653993017 10.1194783585418 + 10.2129820757230 13.5761428232519 16.0750475584318 + 16.1285580179255 16.1608497047804 16.1716449761647 + 22.5274745274515 22.6132958206864 22.6420358752247 + 26.6169619058018 26.7027204581607 73.3452953667249 + -0.915306084367036 -0.292641618622120 -0.120466688780965 + 9.798686891911892E-002 0.101871748374670 0.312249581862818 + 1.05271368726605 1.06521873768567 1.63200610075778 + 2.65386364690232 2.66756194824641 2.67215050794673 + 3.26667651069172 3.29316113650120 5.14381928485537 + 7.32194343716437 7.35424975896800 7.36507296300446 + 8.19898759081429 8.23997925727169 16.7927197206206 + 18.9379417954478 18.9915513092542 19.0094460136133 + 19.5780009911648 19.6250461697897 -0.997217880770765 + -0.304004525793908 -0.129047255907562 9.317946370542025E-002 + 0.100895473898488 0.287060144445419 1.03714013538790 + 1.06207910606162 1.58147444423638 2.64365413096263 + 2.66184217999305 2.67100229515350 3.23386423247556 + 3.28651349983858 5.06687584558123 7.29786950958938 + 7.34075934941283 7.36236456428642 8.14828595676348 + 8.22969159139365 16.7196372359115 18.8977663213186 + 18.9692027209232 19.0049708662879 19.5197399094213 + 19.6132447905545 -0.207078618885038 0.165262576782336 + 0.965642924546571 0.974216680769743 1.18035544365897 + 3.42533920560412 3.44954483113048 3.73637807866034 + 6.25378338284144 6.27563942384209 6.28662372441163 + 9.04120910169555 9.08614573832156 10.1892852225394 + 16.1044309280050 16.1473777430191 16.1689446780244 + 22.5774657192624 22.6348444114245 26.6811047466634 + -0.997217880770763 -0.304004525793921 -0.129047255907566 + 9.317946370542440E-002 0.100895473898496 0.287060144445473 + 1.03714013538789 1.06207910606163 1.58147444423661 + 2.64365413096263 2.66184217999305 2.67100229515350 + 3.23386423247553 3.28651349983857 5.06687584558131 + 7.29786950958945 7.34075934941282 7.36236456428643 + 8.14828595676345 8.22969159139371 16.7196372359131 + 18.8977663213188 18.9692027209233 19.0049708662880 + 19.5197399094213 19.6132447905545 -0.207078618885029 + 0.165262576782307 0.965642924546561 0.974216680769728 + 1.18035544365891 3.42533920560410 3.44954483113044 + 3.73637807866024 6.25378338284149 6.27563942384208 + 6.28662372441162 9.04120910169552 9.08614573832162 + 10.1892852225392 16.1044309280050 16.1473777430190 + 16.1689446780243 22.5774657192623 22.6348444114245 + 26.6811047466634 -0.214734818100785 0.147975559715761 + 0.958231391898072 0.970987678634538 1.14471541980037 + 3.40438155153830 3.44043001585952 3.68032974600097 + 6.23884271858610 6.26605909626760 6.28250016170462 + 9.00211200373193 9.06925678715519 10.1194783585418 + 16.0750475584319 16.1285580179255 16.1608497047804 + 22.5274745274513 22.6132958206862 26.6169619058017 + 9.798686891911815E-002 1.05271368726605 2.65386364690236 + 2.66756194824644 3.26667651069172 7.32194343716440 + 7.35424975896807 8.19898759081430 18.9379417954479 + 18.9915513092542 19.5780009911648 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.96/ 200.87 seconds. +--executable xvtran finished with status 0 in 200.96 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988616 + PPPH 818402 + PPHH 9348 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823697 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399633 + PPPH 419041 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823693 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 38368329 + PPPH1H 827627 + PPPH2H 414543 + PPHH 9225 + PHPH1P 2464 + PHPH2P 7228 + PHHH1P 63 + PHHH2P 102 + HHHH 2 + + TOTAL 39629583 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815834241092 a.u. + E2(AA) = -0.004393615145 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.060580548216 a.u. + E2(SINGLE) = -0.003449437774 a.u. + E2(TOT) = -0.064974163361 a.u. + Total MP2 energy = -52.884257842227 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 142 112] 0.01034 [ 2 1 96 66] 0.01034 [ 2 1 93 66]-0.00915 +[ 2 1 139 112]-0.00915 [ 2 1 145 112]-0.00625 [ 2 1 99 66]-0.00625 +[ 2 1 138 112] 0.00542 [ 2 1 92 66] 0.00542 [ 2 1 48 9]-0.00505 +[ 2 1 45 9]-0.00478 [ 2 1 45 3]-0.00392 [ 2 1 48 3]-0.00370 +[ 2 1 45 6] 0.00357 [ 2 1 41 9]-0.00353 [ 2 1 48 6] 0.00347 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2210 symmetry allowed elements): 0.0287691599. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.07169 [ 1 1 66 66]-0.07169 [ 2 1 13 40] 0.02206 +[ 2 1 142 112] 0.01986 [ 2 1 96 66] 0.01986 [ 2 1 7 40]-0.01888 +[ 2 1 93 66]-0.01696 [ 2 1 139 112]-0.01696 [ 2 1 145 112]-0.01192 +[ 2 1 99 66]-0.01192 [ 2 1 5 40] 0.01098 [ 2 1 20 40]-0.01046 +[ 1 1 66 67]-0.01031 [ 1 1 112 113]-0.01031 [ 2 1 138 112] 0.00983 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9225 symmetry allowed elements): 0.1325355992. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.73/ 14.30 seconds. +--executable xintprc finished with status 0 in 14.47 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.068465325392 a.u. + The total correlation energy is -0.081708834736 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.30409338E-01. + Largest element of DIIS residual : -0.30409338E-01. + The total correlation energy is -0.087417081210 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15789799E-01. + Largest element of DIIS residual : -0.26535443E-02. + The total correlation energy is -0.092345641206 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.12610948E-02. + Largest element of DIIS residual : 0.24163027E-03. + The total correlation energy is -0.092597313248 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.25809799E-03. + Largest element of DIIS residual : -0.80825789E-04. + The total correlation energy is -0.092659233963 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.35312038E-04. + Largest element of DIIS residual : 0.18738248E-04. + The total correlation energy is -0.092649823512 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.85132430E-05. + Largest element of DIIS residual : 0.48118122E-05. + The total correlation energy is -0.092650000634 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.21087730E-05. + Largest element of DIIS residual : 0.70871973E-06. + The total correlation energy is -0.092649951485 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.35791337E-06. + Largest element of DIIS residual : 0.15180697E-06. + The total correlation energy is -0.092649947072 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.66092275E-07. + Largest element of DIIS residual : -0.25184372E-07. + The total correlation energy is -0.092649936788 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.99372664E-08. + Largest element of DIIS residual : 0.72208279E-08. + The total correlation energy is -0.092649934763 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.27162716E-08. + Largest element of DIIS residual : 0.14798248E-08. + The total correlation energy is -0.092649934612 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.68256641E-09. + Largest element of DIIS residual : -0.32317611E-09. + The total correlation energy is -0.092649934754 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.14385439E-09. + Largest element of DIIS residual : -0.81928738E-10. + The total correlation energy is -0.092649934785 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.38996126E-10. + Largest element of DIIS residual : -0.23078242E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.092649934790 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 3 ] 0.01161 [ 1 13 ]-0.01063 [ 1 9 ] 0.00943 +[ 1 6 ]-0.00929 [ 1 7 ] 0.00908 [ 1 18 ]-0.00563 +[ 1 5 ]-0.00529 [ 1 20 ] 0.00404 [ 1 29 ]-0.00148 +[ 2 45 ] 0.00098 [ 2 41 ] 0.00091 [ 2 42 ] 0.00069 +[ 2 54 ]-0.00047 [ 2 48 ] 0.00033 [ 1 17 ]-0.00032 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 63 symmetry allowed elements): 0.0242177743. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 142 112] 0.00977 [ 2 1 96 66] 0.00977 [ 2 1 93 66]-0.00913 +[ 2 1 139 112]-0.00913 [ 2 1 48 9]-0.00598 [ 2 1 45 9]-0.00581 +[ 2 1 138 112] 0.00555 [ 2 1 92 66] 0.00555 [ 2 1 145 112]-0.00549 +[ 2 1 99 66]-0.00549 [ 2 1 45 3]-0.00472 [ 2 1 48 3]-0.00438 +[ 2 1 41 9]-0.00434 [ 2 1 45 6] 0.00432 [ 2 1 48 6] 0.00412 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2210 symmetry allowed elements): 0.0295707484. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 13 ] 0.02026 [ 1 7 ]-0.01818 [ 1 19 ]-0.01103 +[ 1 4 ] 0.01040 [ 1 28 ] 0.00248 [ 1 18 ]-0.00165 +[ 1 2 ]-0.00133 [ 1 5 ] 0.00072 [ 1 16 ] 0.00042 +[ 1 8 ]-0.00037 [ 1 26 ] 0.00022 [ 1 11 ] 0.00022 +[ 1 38 ]-0.00013 [ 1 29 ] 0.00008 [ 1 36 ]-0.00004 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0313423718. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.13501 [ 1 1 66 66]-0.13501 [ 2 1 13 40] 0.02901 +[ 2 1 7 40]-0.02676 [ 2 1 142 112] 0.02565 [ 2 1 96 66] 0.02565 +[ 2 1 93 66]-0.02346 [ 2 1 139 112]-0.02346 [ 1 1 112 113]-0.01820 +[ 1 1 66 67]-0.01820 [ 1 1 113 112]-0.01726 [ 1 1 67 66]-0.01726 +[ 2 1 112 142] 0.01632 [ 2 1 66 96] 0.01632 [ 2 1 5 40] 0.01621 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 9225 symmetry allowed elements): 0.2215680035. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.068465325392 -52.884299566484 DIIS + 1 -0.081708834736 -52.897543075828 DIIS + 2 -0.087417081210 -52.903251322302 DIIS + 3 -0.092345641206 -52.908179882298 DIIS + 4 -0.092597313248 -52.908431554340 DIIS + 5 -0.092659233963 -52.908493475055 DIIS + 6 -0.092649823512 -52.908484064604 DIIS + 7 -0.092650000634 -52.908484241726 DIIS + 8 -0.092649951485 -52.908484192577 DIIS + 9 -0.092649947072 -52.908484188164 DIIS + 10 -0.092649936788 -52.908484177880 DIIS + 11 -0.092649934763 -52.908484175855 DIIS + 12 -0.092649934612 -52.908484175704 DIIS + 13 -0.092649934754 -52.908484175847 DIIS + 14 -0.092649934790 -52.908484175882 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028131883087 + @TRPS2-I, E4ST B 0.000003348574185 + E(CCSD) = -52.908484175882 + E(CCSD(T)) = -52.909790328613 + @CHECKOUT-I, Total execution time (CPU/WALL): 4.15/ 4.61 seconds. +--executable xvcc finished with status 0 in 4.72 seconds (walltime). + The final electronic energy is -52.909790328613170 a.u. + This computation required 287.36 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt b/N2+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..1f53283 --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt @@ -0,0 +1,935 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra99 + Sun 17 Mar 2024 04:32:11 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 0.22 seconds. +--executable xjoda finished with status 0 in 0.27 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 3 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 9046.00000000000 7.000000000000000E-004 -1.530000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1357.00000000000 5.389000000000000E-003 -1.208000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 309.300000000000 2.740600000000000E-002 -5.992000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 87.7300000000000 0.103207000000000 -2.454400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 28.5600000000000 0.278723000000000 -6.745900000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 10.2100000000000 0.448540000000000 -0.158078000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.83800000000000 0.278238000000000 -0.121831000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.746600000000000 1.544000000000000E-002 0.549003000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.224800000000000 -2.864000000000000E-003 0.578815000000000 + 1.00000000000000 0.000000000000000E+000 + 6.124000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 13.5500000000000 3.991900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 2.91700000000000 0.217169000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.797300000000000 0.510319000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.218500000000000 0.462214000000000 1.00000000000000 + 0.000000000000000E+000 + 5.611000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 0.817000000000000 1.00000000000000 0.000000000000000E+000 + 0.230000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.02 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.07 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -52.330818194304392 0.5080043740D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.795157679460836 0.2868301768D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.802849948699752 0.2515117903D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.803136643812778 0.6311572118D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.803137924907873 0.1651071024D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.803137942576726 0.1564459666D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.803137942677559 0.1271121688D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.803137942677843 0.3517257490D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.803137942677843 0.7442412198D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.803137942677822 0.8865677081D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.803137942677829 0.1783757586D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.803137942677829 0.8472333946D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1665378815 -467.1252439439 Ag Ag (1) + 2 2 -2.1544130291 -58.6245589376 Ag Ag (1) + 3 9 -1.7544217386 -47.7402425752 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 17 -1.0404121498 -28.3110539032 u B1u (5) + 5 12 -1.0404121498 -28.3110539032 u B3u (3) + 6 3 -0.3965633109 -10.7910362960 Ag Ag (1) + 7 10 -0.3148496629 -8.5674948919 Au B2u (2) + 8 13 -0.3046787796 -8.2907310857 u B3u (3) + 9 18 -0.3046787796 -8.2907310857 u B1u (5) + 10 4 -0.0607990778 -1.6544270153 Ag Ag (1) + 11 20 -0.0607141661 -1.6521164523 g B3g (6) + 12 15 -0.0607141661 -1.6521164523 g B1g (4) + 13 22 -0.0604595759 -1.6451886990 g B2g (7) + 14 5 -0.0604595759 -1.6451886990 g Ag (1) + 15 11 0.1645131493 4.4766303805 Au B2u (2) + 16 19 0.2130083700 5.7962524247 u B1u (5) + 17 14 0.2130083700 5.7962524247 u B3u (3) + 18 6 0.4202696221 11.4361178170 Ag Ag (1) + 19 7 1.3679412251 37.2235731439 Ag Ag (1) + 20 16 1.3746248409 37.4054435778 g B1g (4) + 21 21 1.3746248409 37.4054435778 g B3g (6) + 22 23 1.3958312672 37.9824997721 g B2g (7) + 23 8 1.3958312672 37.9824997721 g Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1239362254 -465.9659939461 Ag Ag (1) + 2 2 -1.9925209692 -54.2192520260 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 17 -0.9987449504 -27.1772317651 u B1u (5) + 4 12 -0.9987449504 -27.1772317651 u B3u (3) + 5 9 -0.9165903034 -24.9416901675 Au B2u (2) + 6 3 -0.3899507880 -10.6111003987 Ag Ag (1) + 7 13 -0.3019059784 -8.2152793283 u B3u (3) + 8 18 -0.3019059784 -8.2152793283 u B1u (5) + 9 10 -0.2902788772 -7.8988898198 Au B2u (2) + 10 22 -0.0571864398 -1.5561221380 g B2g (7) + 11 4 -0.0571864398 -1.5561221380 g Ag (1) + 12 20 -0.0372693183 -1.0141497100 g B3g (6) + 13 15 -0.0372693183 -1.0141497100 g B1g (4) + 14 5 -0.0309330419 -0.8417308632 Ag Ag (1) + 15 19 0.2250703309 6.1244750665 u B1u (5) + 16 14 0.2250703309 6.1244750665 u B3u (3) + 17 11 0.2682451963 7.2993228821 Au B2u (2) + 18 6 0.4491253152 12.2213211464 Ag Ag (1) + 19 23 1.4089083074 38.3383441291 g B2g (7) + 20 7 1.4089083074 38.3383441291 g Ag (1) + 21 16 1.4618902742 39.7800567395 g B1g (4) + 22 21 1.4618902742 39.7800567395 g B3g (6) + 23 8 1.4796510782 40.2633527878 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.15 seconds. +--executable xvscf finished with status 0 in 0.18 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1544130 1 12 -0.3046788 3 + 2 -1.7544217 2 13 0.2130084 3 + 3 -0.3965633 1 14 -0.0607142 4 + 4 -0.0607991 1 15 1.3746248 4 + 5 -0.0604596 1 16 -1.0404121 5 + 6 0.4202696 1 17 -0.3046788 5 + 7 1.3679412 1 18 0.2130084 5 + 8 1.3958313 1 19 -0.0607142 6 + 9 -0.3148497 2 20 1.3746248 6 + 10 0.1645131 2 21 -0.0604596 7 + 11 -1.0404121 3 22 1.3958313 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9925210 1 12 -0.3019060 3 + 2 -0.3899508 1 13 0.2250703 3 + 3 -0.0571864 1 14 -0.0372693 4 + 4 -0.0309330 1 15 1.4618903 4 + 5 0.4491253 1 16 -0.9987450 5 + 6 1.4089083 1 17 -0.3019060 5 + 7 1.4796511 1 18 0.2250703 5 + 8 -0.9165903 2 19 -0.0372693 6 + 9 -0.2902789 2 20 1.4618903 6 + 10 0.2682452 2 21 -0.0571864 7 + 11 -0.9987450 3 22 1.4089083 7 +------------------------------------------------------------------------ + -2.15441302912984 -1.75442173863277 -0.396563310927462 + -6.079907776176493E-002 -6.045957586356721E-002 0.420269622052364 + 1.36794122506471 1.39583126715007 -0.314849662949060 + 0.164513149319745 -1.04041214983456 -0.304678779604313 + 0.213008370043124 -6.071416612903484E-002 1.37462484093407 + -1.04041214983456 -0.304678779604312 0.213008370043123 + -6.071416612903544E-002 1.37462484093407 -6.045957586356786E-002 + 1.39583126715007 + -1.99252096922128 -0.389950787972440 -5.718643977576470E-002 + -3.093304191306842E-002 0.449125315192578 1.40890830743724 + 1.47965107822361 -0.916590303436759 -0.290278877176626 + 0.268245196313122 -0.998744950434754 -0.301905978374088 + 0.225070330915417 -3.726931832486991E-002 1.46189027418190 + -0.998744950434756 -0.301905978374088 0.225070330915414 + -3.726931832487120E-002 1.46189027418190 -5.718643977576519E-002 + 1.40890830743724 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.33 seconds. +--executable xvtran finished with status 0 in 0.36 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3114 + PPPH 1134 + PPHH 138 + PHPH 114 + PHHH 24 + HHHH 4 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3717 + PPPH 708 + PPHH 48 + PHPH 48 + PHHH 6 + HHHH 1 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 6573 + PPPH1H 1260 + PPPH2H 648 + PPHH 126 + PHPH1P 45 + PHPH2P 126 + PHHH1P 8 + PHHH2P 15 + HHHH 2 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.803137942678 a.u. + E2(AA) = -0.002442342757 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.044543459012 a.u. + E2(SINGLE) = -0.003047923658 a.u. + E2(TOT) = -0.046985801769 a.u. + Total MP2 energy = -52.853171668105 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 20 16]-0.01226 [ 2 1 15 11]-0.01226 [ 2 1 14 11]-0.00952 +[ 2 1 19 16]-0.00952 [ 2 1 10 6]-0.00874 [ 2 1 10 3]-0.00538 +[ 2 1 9 6]-0.00469 [ 2 1 9 3]-0.00304 [ 2 1 15 13]-0.00189 +[ 2 1 20 18]-0.00189 [ 2 1 15 12]-0.00175 [ 2 1 20 17]-0.00175 +[ 2 1 9 7]-0.00106 [ 2 1 10 7]-0.00102 [ 2 1 14 12]-0.00090 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 24 symmetry allowed elements): 0.0252265091. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.07143 [ 1 1 11 11]-0.07143 [ 2 1 7 8] 0.02653 +[ 2 1 20 16]-0.02375 [ 2 1 15 11]-0.02375 [ 2 1 4 8]-0.01974 +[ 2 1 19 16]-0.01756 [ 2 1 14 11]-0.01756 [ 2 1 10 5]-0.01439 +[ 1 1 6 5]-0.01246 [ 2 1 16 20]-0.01124 [ 2 1 11 15]-0.01124 +[ 1 1 11 13]-0.01114 [ 1 1 16 18]-0.01114 [ 1 1 13 11]-0.01031 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 126 symmetry allowed elements): 0.1267075665. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 23.25 seconds. +--executable xintprc finished with status 0 in 23.28 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.050069324926 a.u. + transposing abij + The total correlation energy is -0.066847895677 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.33850131E-01. + Largest element of DIIS residual : -0.33850131E-01. + transposing abij + The total correlation energy is -0.073558594854 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.17015529E-01. + Largest element of DIIS residual : -0.29843922E-02. + transposing abij + The total correlation energy is -0.079052555742 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.16397910E-02. + Largest element of DIIS residual : -0.37935913E-03. + transposing abij + The total correlation energy is -0.079433568606 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.24131814E-03. + Largest element of DIIS residual : 0.46802442E-04. + transposing abij + The total correlation energy is -0.079520484497 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.58097774E-04. + Largest element of DIIS residual : 0.12591197E-04. + transposing abij + The total correlation energy is -0.079496311800 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.24306202E-04. + Largest element of DIIS residual : -0.71290454E-05. + transposing abij + The total correlation energy is -0.079505359517 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.41664630E-05. + Largest element of DIIS residual : -0.33351092E-05. + transposing abij + The total correlation energy is -0.079505809767 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.11179122E-05. + Largest element of DIIS residual : -0.15141889E-06. + transposing abij + The total correlation energy is -0.079505797074 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.55879597E-06. + Largest element of DIIS residual : -0.16293461E-06. + transposing abij + The total correlation energy is -0.079505917751 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.64108531E-07. + Largest element of DIIS residual : 0.14017874E-07. + transposing abij + The total correlation energy is -0.079505918566 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.16612962E-06. + Largest element of DIIS residual : 0.20449873E-07. + transposing abij + The total correlation energy is -0.079505947331 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.61264138E-07. + Largest element of DIIS residual : -0.26160737E-08. + transposing abij + The total correlation energy is -0.079505941111 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.53777893E-07. + Largest element of DIIS residual : -0.18022214E-08. + transposing abij + The total correlation energy is -0.079505945496 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.12224927E-07. + Largest element of DIIS residual : -0.68673078E-09. + transposing abij + The total correlation energy is -0.079505946814 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.32965678E-08. + Largest element of DIIS residual : -0.25302667E-09. + transposing abij + The total correlation energy is -0.079505947312 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.25278757E-09. + Largest element of DIIS residual : -0.11218712E-09. + transposing abij + The total correlation energy is -0.079505947418 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.93752239E-09. + Largest element of DIIS residual : -0.69794416E-10. + transposing abij + The total correlation energy is -0.079505947546 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.62666230E-10. + Largest element of DIIS residual : -0.19599995E-10. + Amplitude equations converged in 18iterations. + The total correlation energy is -0.079505947562 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01280 [ 1 6 ] 0.01239 [ 1 3 ] 0.01077 +[ 1 4 ] 0.00985 [ 2 10 ]-0.00237 [ 2 9 ]-0.00135 +[ 1 5 ]-0.00000 [ 1 8 ]-0.00000 [ 1 2 ] 0.00000 +[ 1 2 ] 0.00000 [ 1 2 ] 0.00000 [ 1 2 ] 0.00000 +[ 1 2 ] 0.00000 [ 1 2 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 8 symmetry allowed elements): 0.0231879408. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 15 11]-0.01193 [ 2 1 20 16]-0.01193 [ 2 1 10 6]-0.01070 +[ 2 1 14 11]-0.01033 [ 2 1 19 16]-0.01033 [ 2 1 10 3]-0.00667 +[ 2 1 9 6]-0.00594 [ 2 1 9 3]-0.00389 [ 2 1 15 13]-0.00222 +[ 2 1 20 18]-0.00222 [ 2 1 15 12]-0.00190 [ 2 1 20 17]-0.00190 +[ 2 1 14 12]-0.00119 [ 2 1 19 17]-0.00119 [ 2 1 10 7]-0.00117 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 24 symmetry allowed elements): 0.0270642058. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.02518 [ 1 4 ]-0.02044 [ 1 2 ]-0.00290 +[ 1 5 ]-0.00241 [ 1 3 ]-0.00000 [ 1 6 ]-0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 6 symmetry allowed elements): 0.0326543804. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.14020 [ 1 1 11 11]-0.14020 [ 2 1 7 8] 0.03588 +[ 2 1 20 16]-0.03164 [ 2 1 15 11]-0.03164 [ 2 1 4 8]-0.03041 +[ 2 1 19 16]-0.02639 [ 2 1 14 11]-0.02639 [ 1 1 16 18]-0.02134 +[ 1 1 11 13]-0.02134 [ 1 1 13 11]-0.02055 [ 1 1 18 16]-0.02055 +[ 2 1 16 20]-0.02023 [ 2 1 11 15]-0.02023 [ 1 1 16 17]-0.01853 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 126 symmetry allowed elements): 0.2274052521. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.050069324926 -52.853207267604 DIIS + 1 -0.066847895677 -52.869985838354 DIIS + 2 -0.073558594854 -52.876696537531 DIIS + 3 -0.079052555742 -52.882190498420 DIIS + 4 -0.079433568606 -52.882571511284 DIIS + 5 -0.079520484497 -52.882658427175 DIIS + 6 -0.079496311800 -52.882634254478 DIIS + 7 -0.079505359517 -52.882643302195 DIIS + 8 -0.079505809767 -52.882643752444 DIIS + 9 -0.079505797074 -52.882643739752 DIIS + 10 -0.079505917751 -52.882643860428 DIIS + 11 -0.079505918566 -52.882643861244 DIIS + 12 -0.079505947331 -52.882643890009 DIIS + 13 -0.079505941111 -52.882643883789 DIIS + 14 -0.079505945496 -52.882643888174 DIIS + 15 -0.079505946814 -52.882643889492 DIIS + 16 -0.079505947312 -52.882643889990 DIIS + 17 -0.079505947418 -52.882643890096 DIIS + 18 -0.079505947562 -52.882643890239 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.80313794267783 a.u. + The correlation energy is -0.07950594756167 a.u. + The total energy is -52.88264389023950 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.30/ 0.31 seconds. +--executable xvcc finished with status 0 in 0.34 seconds (walltime). + The final electronic energy is -52.882643890239500 a.u. + This computation required 24.61 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt b/N2+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..b0faf37 --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,893 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra99 + Sun 17 Mar 2024 04:18:22 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 1.86 seconds. +--executable xjoda finished with status 0 in 2.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 3 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 9046.00000000000 7.000000000000000E-004 -1.530000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1357.00000000000 5.389000000000000E-003 -1.208000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 309.300000000000 2.740600000000000E-002 -5.992000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 87.7300000000000 0.103207000000000 -2.454400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 28.5600000000000 0.278723000000000 -6.745900000000001E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 10.2100000000000 0.448540000000000 -0.158078000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.83800000000000 0.278238000000000 -0.121831000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.746600000000000 1.544000000000000E-002 0.549003000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.224800000000000 -2.864000000000000E-003 0.578815000000000 + 1.00000000000000 0.000000000000000E+000 + 6.124000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 13.5500000000000 3.991900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 2.91700000000000 0.217169000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.797300000000000 0.510319000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.218500000000000 0.462214000000000 1.00000000000000 + 0.000000000000000E+000 + 5.611000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 0.817000000000000 1.00000000000000 0.000000000000000E+000 + 0.230000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.51 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 1.26 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.34 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -52.330818194304392 0.5080043740D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.795157679460836 0.2868301768D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.802849948699752 0.2515117903D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.803136643812778 0.6311572118D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.803137924907873 0.1651071024D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.803137942576726 0.1564459666D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.803137942677559 0.1271121688D-04 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.803137942677843 0.3517257490D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.803137942677843 0.7442412198D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.803137942677822 0.8865677081D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.803137942677829 0.1783757586D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.803137942677829 0.8472333946D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1665378815 -467.1252439439 Ag Ag (1) + 2 2 -2.1544130291 -58.6245589376 Ag Ag (1) + 3 9 -1.7544217386 -47.7402425752 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 17 -1.0404121498 -28.3110539032 u B1u (5) + 5 12 -1.0404121498 -28.3110539032 u B3u (3) + 6 3 -0.3965633109 -10.7910362960 Ag Ag (1) + 7 10 -0.3148496629 -8.5674948919 Au B2u (2) + 8 13 -0.3046787796 -8.2907310857 u B3u (3) + 9 18 -0.3046787796 -8.2907310857 u B1u (5) + 10 4 -0.0607990778 -1.6544270153 Ag Ag (1) + 11 20 -0.0607141661 -1.6521164523 g B3g (6) + 12 15 -0.0607141661 -1.6521164523 g B1g (4) + 13 22 -0.0604595759 -1.6451886990 g B2g (7) + 14 5 -0.0604595759 -1.6451886990 g Ag (1) + 15 11 0.1645131493 4.4766303805 Au B2u (2) + 16 19 0.2130083700 5.7962524247 u B1u (5) + 17 14 0.2130083700 5.7962524247 u B3u (3) + 18 6 0.4202696221 11.4361178170 Ag Ag (1) + 19 7 1.3679412251 37.2235731439 Ag Ag (1) + 20 16 1.3746248409 37.4054435778 g B1g (4) + 21 21 1.3746248409 37.4054435778 g B3g (6) + 22 23 1.3958312672 37.9824997721 g B2g (7) + 23 8 1.3958312672 37.9824997721 g Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1239362254 -465.9659939461 Ag Ag (1) + 2 2 -1.9925209692 -54.2192520260 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 17 -0.9987449504 -27.1772317651 u B1u (5) + 4 12 -0.9987449504 -27.1772317651 u B3u (3) + 5 9 -0.9165903034 -24.9416901675 Au B2u (2) + 6 3 -0.3899507880 -10.6111003987 Ag Ag (1) + 7 13 -0.3019059784 -8.2152793283 u B3u (3) + 8 18 -0.3019059784 -8.2152793283 u B1u (5) + 9 10 -0.2902788772 -7.8988898198 Au B2u (2) + 10 22 -0.0571864398 -1.5561221380 g B2g (7) + 11 4 -0.0571864398 -1.5561221380 g Ag (1) + 12 20 -0.0372693183 -1.0141497100 g B3g (6) + 13 15 -0.0372693183 -1.0141497100 g B1g (4) + 14 5 -0.0309330419 -0.8417308632 Ag Ag (1) + 15 19 0.2250703309 6.1244750665 u B1u (5) + 16 14 0.2250703309 6.1244750665 u B3u (3) + 17 11 0.2682451963 7.2993228821 Au B2u (2) + 18 6 0.4491253152 12.2213211464 Ag Ag (1) + 19 23 1.4089083074 38.3383441291 g B2g (7) + 20 7 1.4089083074 38.3383441291 g Ag (1) + 21 16 1.4618902742 39.7800567395 g B1g (4) + 22 21 1.4618902742 39.7800567395 g B3g (6) + 23 8 1.4796510782 40.2633527878 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 1.19 seconds. +--executable xvscf finished with status 0 in 1.25 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1544130 1 12 -0.3046788 3 + 2 -1.7544217 2 13 0.2130084 3 + 3 -0.3965633 1 14 -0.0607142 4 + 4 -0.0607991 1 15 1.3746248 4 + 5 -0.0604596 1 16 -1.0404121 5 + 6 0.4202696 1 17 -0.3046788 5 + 7 1.3679412 1 18 0.2130084 5 + 8 1.3958313 1 19 -0.0607142 6 + 9 -0.3148497 2 20 1.3746248 6 + 10 0.1645131 2 21 -0.0604596 7 + 11 -1.0404121 3 22 1.3958313 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9925210 1 12 -0.3019060 3 + 2 -0.3899508 1 13 0.2250703 3 + 3 -0.0571864 1 14 -0.0372693 4 + 4 -0.0309330 1 15 1.4618903 4 + 5 0.4491253 1 16 -0.9987450 5 + 6 1.4089083 1 17 -0.3019060 5 + 7 1.4796511 1 18 0.2250703 5 + 8 -0.9165903 2 19 -0.0372693 6 + 9 -0.2902789 2 20 1.4618903 6 + 10 0.2682452 2 21 -0.0571864 7 + 11 -0.9987450 3 22 1.4089083 7 +------------------------------------------------------------------------ + -2.15441302912984 -1.75442173863277 -0.396563310927462 + -6.079907776176493E-002 -6.045957586356721E-002 0.420269622052364 + 1.36794122506471 1.39583126715007 -0.314849662949060 + 0.164513149319745 -1.04041214983456 -0.304678779604313 + 0.213008370043124 -6.071416612903484E-002 1.37462484093407 + -1.04041214983456 -0.304678779604312 0.213008370043123 + -6.071416612903544E-002 1.37462484093407 -6.045957586356786E-002 + 1.39583126715007 + -1.99252096922128 -0.389950787972440 -5.718643977576470E-002 + -3.093304191306842E-002 0.449125315192578 1.40890830743724 + 1.47965107822361 -0.916590303436759 -0.290278877176626 + 0.268245196313122 -0.998744950434754 -0.301905978374088 + 0.225070330915417 -3.726931832486991E-002 1.46189027418190 + -0.998744950434756 -0.301905978374088 0.225070330915414 + -3.726931832487120E-002 1.46189027418190 -5.718643977576519E-002 + 1.40890830743724 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 19.00 seconds. +--executable xvtran finished with status 0 in 19.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3114 + PPPH 1134 + PPHH 138 + PHPH 114 + PHHH 24 + HHHH 4 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3717 + PPPH 708 + PPHH 48 + PHPH 48 + PHHH 6 + HHHH 1 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 6573 + PPPH1H 1260 + PPPH2H 648 + PPHH 126 + PHPH1P 45 + PHPH2P 126 + PHHH1P 8 + PHHH2P 15 + HHHH 2 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.803137942678 a.u. + E2(AA) = -0.002442342757 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.044543459012 a.u. + E2(SINGLE) = -0.003047923658 a.u. + E2(TOT) = -0.046985801769 a.u. + Total MP2 energy = -52.853171668105 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 20 16]-0.01226 [ 2 1 15 11]-0.01226 [ 2 1 14 11]-0.00952 +[ 2 1 19 16]-0.00952 [ 2 1 10 6]-0.00874 [ 2 1 10 3]-0.00538 +[ 2 1 9 6]-0.00469 [ 2 1 9 3]-0.00304 [ 2 1 15 13]-0.00189 +[ 2 1 20 18]-0.00189 [ 2 1 15 12]-0.00175 [ 2 1 20 17]-0.00175 +[ 2 1 9 7]-0.00106 [ 2 1 10 7]-0.00102 [ 2 1 14 12]-0.00090 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 24 symmetry allowed elements): 0.0252265091. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.07143 [ 1 1 11 11]-0.07143 [ 2 1 7 8] 0.02653 +[ 2 1 20 16]-0.02375 [ 2 1 15 11]-0.02375 [ 2 1 4 8]-0.01974 +[ 2 1 19 16]-0.01756 [ 2 1 14 11]-0.01756 [ 2 1 10 5]-0.01439 +[ 1 1 6 5]-0.01246 [ 2 1 16 20]-0.01124 [ 2 1 11 15]-0.01124 +[ 1 1 11 13]-0.01114 [ 1 1 16 18]-0.01114 [ 1 1 13 11]-0.01031 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 126 symmetry allowed elements): 0.1267075665. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 23.91 seconds. +--executable xintprc finished with status 0 in 23.98 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.050069324926 a.u. + The total correlation energy is -0.066595056307 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.33443546E-01. + Largest element of DIIS residual : -0.33443546E-01. + The total correlation energy is -0.073087146775 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16617036E-01. + Largest element of DIIS residual : -0.29234394E-02. + The total correlation energy is -0.078300670297 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.16688219E-02. + Largest element of DIIS residual : -0.39239701E-03. + The total correlation energy is -0.078673253420 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.18186044E-03. + Largest element of DIIS residual : 0.47869208E-04. + The total correlation energy is -0.078723131367 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.40992210E-04. + Largest element of DIIS residual : 0.98468346E-05. + The total correlation energy is -0.078704490692 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.16021562E-04. + Largest element of DIIS residual : 0.26094834E-05. + The total correlation energy is -0.078709815662 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.11667048E-05. + Largest element of DIIS residual : 0.60905539E-06. + The total correlation energy is -0.078709700755 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.26747260E-06. + Largest element of DIIS residual : -0.90734135E-07. + The total correlation energy is -0.078709666011 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.30112512E-07. + Largest element of DIIS residual : -0.15101104E-07. + The total correlation energy is -0.078709668604 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.61095602E-08. + Largest element of DIIS residual : -0.40112455E-08. + The total correlation energy is -0.078709669104 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.17049418E-08. + Largest element of DIIS residual : 0.37289855E-09. + The total correlation energy is -0.078709669025 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.14030647E-09. + Largest element of DIIS residual : -0.10313148E-09. + The total correlation energy is -0.078709669043 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.53733490E-10. + Largest element of DIIS residual : -0.23656345E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.078709669055 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01259 [ 1 6 ] 0.01227 [ 1 3 ] 0.01063 +[ 1 4 ] 0.00954 [ 2 10 ]-0.00184 [ 2 9 ]-0.00092 +[ 1 5 ]-0.00000 [ 1 8 ]-0.00000 [ 1 2 ] 0.00000 +[ 1 2 ] 0.00000 [ 1 2 ] 0.00000 [ 1 2 ] 0.00000 +[ 1 2 ] 0.00000 [ 1 2 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 8 symmetry allowed elements): 0.0227476455. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 15 11]-0.01157 [ 2 1 20 16]-0.01157 [ 2 1 10 6]-0.01046 +[ 2 1 14 11]-0.00992 [ 2 1 19 16]-0.00992 [ 2 1 10 3]-0.00648 +[ 2 1 9 6]-0.00576 [ 2 1 9 3]-0.00375 [ 2 1 15 13]-0.00216 +[ 2 1 20 18]-0.00216 [ 2 1 15 12]-0.00185 [ 2 1 20 17]-0.00185 +[ 2 1 14 12]-0.00117 [ 2 1 19 17]-0.00117 [ 2 1 10 7]-0.00106 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 24 symmetry allowed elements): 0.0262022521. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.02519 [ 1 4 ]-0.02046 [ 1 2 ]-0.00292 +[ 1 5 ]-0.00246 [ 1 3 ]-0.00000 [ 1 6 ]-0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 6 symmetry allowed elements): 0.0326768115. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.13867 [ 1 1 11 11]-0.13867 [ 2 1 7 8] 0.03565 +[ 2 1 20 16]-0.03135 [ 2 1 15 11]-0.03135 [ 2 1 4 8]-0.03000 +[ 2 1 19 16]-0.02600 [ 2 1 14 11]-0.02600 [ 1 1 16 18]-0.02118 +[ 1 1 11 13]-0.02118 [ 1 1 13 11]-0.02044 [ 1 1 18 16]-0.02044 +[ 2 1 16 20]-0.02030 [ 2 1 11 15]-0.02030 [ 1 1 16 17]-0.01837 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 126 symmetry allowed elements): 0.2250989198. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.050069324926 -52.853207267604 DIIS + 1 -0.066595056307 -52.869732998984 DIIS + 2 -0.073087146775 -52.876225089453 DIIS + 3 -0.078300670297 -52.881438612975 DIIS + 4 -0.078673253420 -52.881811196098 DIIS + 5 -0.078723131367 -52.881861074045 DIIS + 6 -0.078704490692 -52.881842433369 DIIS + 7 -0.078709815662 -52.881847758340 DIIS + 8 -0.078709700755 -52.881847643433 DIIS + 9 -0.078709666011 -52.881847608689 DIIS + 10 -0.078709668604 -52.881847611282 DIIS + 11 -0.078709669104 -52.881847611782 DIIS + 12 -0.078709669025 -52.881847611703 DIIS + 13 -0.078709669055 -52.881847611733 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000022377717517 + @TRPS2-I, E4ST B 0.000002703088669 + E(CCSD) = -52.881847611733 + E(CCSD(T)) = -52.882464655818 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. +--executable xvcc finished with status 0 in 0.13 seconds (walltime). + The final electronic energy is -52.882464655817685 a.u. + This computation required 48.02 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt b/N2+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..be8e7c2 --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1206 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra99 + Sun 17 Mar 2024 04:33:23 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 0.24 seconds. +--executable xjoda finished with status 0 in 0.27 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 5 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 45840.0000000000 9.200000000000000E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 6868.00000000000 7.170000000000000E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1563.00000000000 3.749000000000000E-003 -8.240000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 442.400000000000 1.553200000000000E-002 -3.478000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 144.300000000000 5.314600000000000E-002 -1.196600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.1800000000000 0.146787000000000 -3.538800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3400000000000 0.304663000000000 -8.007700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.38100000000000 0.397684000000000 -0.146722000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.52900000000000 0.217641000000000 -0.116360000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.05400000000000 1.696300000000000E-002 0.279919000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.411800000000000 -2.745000000000000E-003 0.585481000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.155200000000000 9.530000000000000E-004 0.284028000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.464000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 49.3300000000000 5.533000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3700000000000 3.796200000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.43500000000000 0.149028000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.18200000000000 0.348922000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.417300000000000 0.458972000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.142800000000000 0.244923000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.402000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 2.83700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.968000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.335000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.111000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.02700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.685000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.245000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42700000000000 1.00000000000000 0.000000000000000E+000 + 0.559000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 19306 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132000 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82315 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286272 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 519893. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.89/ 0.91 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.93/ 0.95 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.99 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.201477458468013 0.1033797252D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.779760050791360 0.8960741905D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.814510140757768 0.2625277615D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815199608384994 0.4214101613D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815220936981902 0.1578569668D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815221454580900 0.1073663589D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815221462621572 0.1212462359D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815221462644423 0.5166844848D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815221462644388 0.1984494891D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815221462644374 0.1351866918D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815221462644338 0.1991524723D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815221462644367 0.1232018931D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -52.815221462644367 0.1804112415D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1403875418 -466.4136570233 Ag Ag (1) + 2 2 -2.1531262061 -58.5895427034 Ag Ag (1) + 3 21 -1.7554551660 -47.7683635647 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 32 -1.0385675061 -28.2608585957 u B3u (3) + 5 51 -1.0385675061 -28.2608585957 u B1u (5) + 6 3 -0.3984774889 -10.8431237257 Ag Ag (1) + 7 22 -0.3161618469 -8.6032012334 Au B2u (2) + 8 52 -0.3061359965 -8.3303839741 u B1u (5) + 9 33 -0.3061359965 -8.3303839741 u B3u (3) + 10 70 -0.1986182616 -5.4046776678 g B2g (7) + 11 4 -0.1986182616 -5.4046776678 g Ag (1) + 12 62 -0.1963389665 -5.3426548937 g B3g (6) + 13 43 -0.1963389665 -5.3426548937 g B1g (4) + 14 5 -0.1954487205 -5.3184300693 Ag Ag (1) + 15 23 -0.0548579416 -1.4927604826 Au B2u (2) + 16 34 -0.0365109256 -0.9935127936 u B3u (3) + 17 53 -0.0365109256 -0.9935127936 u B1u (5) + 18 6 -0.0001997557 -0.0054356293 Ag Ag (1) + 19 7 0.3294948406 8.9660104368 Ag Ag (1) + 20 44 0.3314901481 9.0203055123 g B1g (4) + 21 63 0.3314901481 9.0203055123 g B3g (6) + 22 71 0.3384351731 9.2092892503 g B2g (7) + 23 8 0.3384351731 9.2092892503 g Ag (1) + 24 54 0.3459302175 9.4132397786 u B1u (5) + 25 35 0.3459302175 9.4132397786 u B3u (3) + 26 24 0.3530613730 9.6072883856 u B2u (2) + 27 78 0.3530613730 9.6072883856 u Au (8) + 28 55 0.3574244518 9.7260137943 u B1u (5) + 29 36 0.3574244518 9.7260137943 u B3u (3) + 30 25 0.3588878756 9.7658355797 Au B2u (2) + 31 26 1.1761320474 32.0041800719 Au B2u (2) + 32 56 1.2208662063 33.2214584189 u B1u (5) + 33 37 1.2208662063 33.2214584189 u B3u (3) + 34 9 1.8661121173 50.7794922902 Ag Ag (1) + 35 10 1.9719647327 53.6598883939 g Ag (1) + 36 72 1.9719647327 53.6598883939 g B2g (7) + 37 64 1.9840083624 53.9876122172 g B3g (6) + 38 45 1.9840083624 53.9876122172 g B1g (4) + 39 73 1.9926348241 54.2223501753 g B2g (7) + 40 11 1.9926348241 54.2223501753 g Ag (1) + 41 46 1.9978054956 54.3630513002 g B1g (4) + 42 65 1.9978054956 54.3630513002 g B3g (6) + 43 12 1.9995270906 54.4098982803 Ag Ag (1) + 44 13 2.1516797747 58.5501833026 Ag Ag (1) + 45 47 2.1554670282 58.6532397105 g B1g (4) + 46 66 2.1554670282 58.6532397105 g B3g (6) + 47 57 2.1686256117 59.0113029698 u B1u (5) + 48 38 2.1686256117 59.0113029698 u B3u (3) + 49 74 2.1695036605 59.0351958936 g B2g (7) + 50 14 2.1695036605 59.0351958936 g Ag (1) + 51 27 2.1823174348 59.3838764183 u B2u (2) + 52 79 2.1823174348 59.3838764183 u Au (8) + 53 39 2.1906581446 59.6108386703 u B3u (3) + 54 58 2.1906581446 59.6108386703 u B1u (5) + 55 28 2.1934503632 59.6868188022 Au B2u (2) + 56 29 6.9028021532 187.8347959237 Au B2u (2) + 57 40 6.9197296564 188.2954167052 u B3u (3) + 58 59 6.9197296564 188.2954167052 u B1u (5) + 59 75 7.0294783824 191.2818313643 g B2g (7) + 60 15 7.0294783824 191.2818313643 g Ag (1) + 61 48 7.0535152139 191.9359068038 g B1g (4) + 62 67 7.0535152139 191.9359068038 g B3g (6) + 63 76 7.0707343139 192.4044623358 g B2g (7) + 64 16 7.0707343139 192.4044623358 g Ag (1) + 65 49 7.0810833980 192.6860752307 g B1g (4) + 66 68 7.0810833980 192.6860752307 g B3g (6) + 67 17 7.0845358022 192.7800199257 Ag Ag (1) + 68 60 7.8420200572 213.3922144080 u B1u (5) + 69 41 7.8420200572 213.3922144080 u B3u (3) + 70 80 7.8648916528 214.0145821636 u Au (8) + 71 30 7.8648916528 214.0145821636 u B2u (2) + 72 42 7.8787806816 214.3925218529 u B3u (3) + 73 61 7.8787806816 214.3925218529 u B1u (5) + 74 31 7.8834361293 214.5192030239 Au B2u (2) + 75 77 8.2171987869 223.6013466634 g B2g (7) + 76 18 8.2171987869 223.6013466634 g Ag (1) + 77 69 8.2249950839 223.8134946916 g B3g (6) + 78 50 8.2249950839 223.8134946916 g B1g (4) + 79 19 8.2277307606 223.8879362377 Ag Ag (1) + 80 20 28.1542407675 766.1158398599 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0960376184 -465.2068342541 Ag Ag (1) + 2 2 -1.9913198661 -54.1865683489 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 32 -0.9972932113 -27.1377279357 u B3u (3) + 4 51 -0.9972932113 -27.1377279357 u B1u (5) + 5 21 -0.9153700764 -24.9084861009 Au B2u (2) + 6 3 -0.3916863663 -10.6583278862 Ag Ag (1) + 7 33 -0.3034244418 -8.2565988177 u B3u (3) + 8 52 -0.3034244418 -8.2565988177 u B1u (5) + 9 22 -0.2921072039 -7.9486411183 Au B2u (2) + 10 4 -0.1974743259 -5.3735495944 g Ag (1) + 11 70 -0.1974743259 -5.3735495944 g B2g (7) + 12 62 -0.1880055651 -5.1158915140 g B3g (6) + 13 43 -0.1880055651 -5.1158915140 g B1g (4) + 14 5 -0.1849092700 -5.0316370398 Ag Ag (1) + 15 34 -0.0315249975 -0.8578387946 u B3u (3) + 16 53 -0.0315249975 -0.8578387946 u B1u (5) + 17 23 -0.0113725551 -0.3094629566 Au B2u (2) + 18 6 0.0120338796 0.3274585104 Ag Ag (1) + 19 71 0.3437801508 9.3547334891 g B2g (7) + 20 7 0.3437801508 9.3547334891 g Ag (1) + 21 54 0.3464989210 9.4287149874 u B1u (5) + 22 35 0.3464989210 9.4287149874 u B3u (3) + 23 24 0.3559856944 9.6868632145 u B2u (2) + 24 78 0.3559856944 9.6868632145 u Au (8) + 25 36 0.3617799377 9.8445325915 u B3u (3) + 26 55 0.3617799377 9.8445325915 u B1u (5) + 27 25 0.3637328438 9.8976738680 Au B2u (2) + 28 44 0.3698471323 10.0640521163 g B1g (4) + 29 63 0.3698471323 10.0640521163 g B3g (6) + 30 8 0.3783944732 10.2966370864 Ag Ag (1) + 31 56 1.2363333675 33.6423412733 u B1u (5) + 32 37 1.2363333675 33.6423412733 u B3u (3) + 33 26 1.2955917956 35.2548450793 Au B2u (2) + 34 9 1.9061860425 51.8699592331 Ag Ag (1) + 35 10 1.9730075171 53.6882639991 g Ag (1) + 36 72 1.9730075171 53.6882639991 g B2g (7) + 37 64 1.9885751391 54.1118805308 g B3g (6) + 38 45 1.9885751391 54.1118805308 g B1g (4) + 39 11 1.9997990058 54.4172974706 g Ag (1) + 40 73 1.9997990058 54.4172974706 g B2g (7) + 41 46 2.0065773732 54.6017462227 g B1g (4) + 42 65 2.0065773732 54.6017462227 g B3g (6) + 43 12 2.0088446170 54.6634410655 Ag Ag (1) + 44 57 2.1728088381 59.1251343479 u B1u (5) + 45 38 2.1728088381 59.1251343479 u B3u (3) + 46 74 2.1820443351 59.3764449970 g B2g (7) + 47 13 2.1820443351 59.3764449970 g Ag (1) + 48 27 2.2033345721 59.9557817994 u B2u (2) + 49 79 2.2033345721 59.9557817994 u Au (8) + 50 39 2.2220710383 60.4656269664 u B3u (3) + 51 58 2.2220710383 60.4656269664 u B1u (5) + 52 28 2.2284045332 60.6379701242 Au B2u (2) + 53 66 2.2365688307 60.8601319528 g B3g (6) + 54 47 2.2365688307 60.8601319528 g B1g (4) + 55 14 2.2550393821 61.3627412085 Ag Ag (1) + 56 40 6.9368218513 188.7605189741 u B3u (3) + 57 59 6.9368218513 188.7605189741 u B1u (5) + 58 29 7.0149020599 190.8851894651 Au B2u (2) + 59 75 7.0336131258 191.3943434542 g B2g (7) + 60 15 7.0336131258 191.3943434542 g Ag (1) + 61 48 7.0715494495 192.4266433022 g B1g (4) + 62 67 7.0715494495 192.4266433022 g B3g (6) + 63 76 7.0988896384 193.1706076646 g B2g (7) + 64 16 7.0988896384 193.1706076647 g Ag (1) + 65 49 7.1153953823 193.6197517892 g B1g (4) + 66 68 7.1153953823 193.6197517892 g B3g (6) + 67 17 7.1209146915 193.7699398296 Ag Ag (1) + 68 60 7.8505609190 213.6246230716 u B1u (5) + 69 41 7.8505609190 213.6246230716 u B3u (3) + 70 30 7.9066473778 215.1508132064 u B2u (2) + 71 80 7.9066473778 215.1508132064 u Au (8) + 72 42 7.9410440596 216.0867945019 u B3u (3) + 73 61 7.9410440596 216.0867945019 u B1u (5) + 74 31 7.9526848143 216.4035555414 Au B2u (2) + 75 77 8.2306753440 223.9680624264 g B2g (7) + 76 18 8.2306753440 223.9680624264 g Ag (1) + 77 69 8.3023477137 225.9183667585 g B3g (6) + 78 50 8.3023477137 225.9183667585 g B1g (4) + 79 19 8.3267011178 226.5810565746 Ag Ag (1) + 80 20 28.1804781833 766.8297962413 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.80/ 0.83 seconds. +--executable xvscf finished with status 0 in 0.86 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19306 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82315 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132000 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286272 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1531262 1 41 7.8787807 3 + 2 -1.7554552 2 42 -0.1963390 4 + 3 -0.3984775 1 43 0.3314901 4 + 4 -0.1986183 1 44 1.9840084 4 + 5 -0.1954487 1 45 1.9978055 4 + 6 -0.0001998 1 46 2.1554670 4 + 7 0.3294948 1 47 7.0535152 4 + 8 0.3384352 1 48 7.0810834 4 + 9 1.8661121 1 49 8.2249951 4 + 10 1.9719647 1 50 -1.0385675 5 + 11 1.9926348 1 51 -0.3061360 5 + 12 1.9995271 1 52 -0.0365109 5 + 13 2.1516798 1 53 0.3459302 5 + 14 2.1695037 1 54 0.3574245 5 + 15 7.0294784 1 55 1.2208662 5 + 16 7.0707343 1 56 2.1686256 5 + 17 7.0845358 1 57 2.1906581 5 + 18 8.2171988 1 58 6.9197297 5 + 19 8.2277308 1 59 7.8420201 5 + 20 28.1542408 1 60 7.8787807 5 + 21 -0.3161618 2 61 -0.1963390 6 + 22 -0.0548579 2 62 0.3314901 6 + 23 0.3530614 2 63 1.9840084 6 + 24 0.3588879 2 64 1.9978055 6 + 25 1.1761320 2 65 2.1554670 6 + 26 2.1823174 2 66 7.0535152 6 + 27 2.1934504 2 67 7.0810834 6 + 28 6.9028022 2 68 8.2249951 6 + 29 7.8648917 2 69 -0.1986183 7 + 30 7.8834361 2 70 0.3384352 7 + 31 -1.0385675 3 71 1.9719647 7 + 32 -0.3061360 3 72 1.9926348 7 + 33 -0.0365109 3 73 2.1695037 7 + 34 0.3459302 3 74 7.0294784 7 + 35 0.3574245 3 75 7.0707343 7 + 36 1.2208662 3 76 8.2171988 7 + 37 2.1686256 3 77 0.3530614 8 + 38 2.1906581 3 78 2.1823174 8 + 39 6.9197297 3 79 7.8648917 8 + 40 7.8420201 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9913199 1 41 7.9410441 3 + 2 -0.3916864 1 42 -0.1880056 4 + 3 -0.1974743 1 43 0.3698471 4 + 4 -0.1849093 1 44 1.9885751 4 + 5 0.0120339 1 45 2.0065774 4 + 6 0.3437802 1 46 2.2365688 4 + 7 0.3783945 1 47 7.0715494 4 + 8 1.9061860 1 48 7.1153954 4 + 9 1.9730075 1 49 8.3023477 4 + 10 1.9997990 1 50 -0.9972932 5 + 11 2.0088446 1 51 -0.3034244 5 + 12 2.1820443 1 52 -0.0315250 5 + 13 2.2550394 1 53 0.3464989 5 + 14 7.0336131 1 54 0.3617799 5 + 15 7.0988896 1 55 1.2363334 5 + 16 7.1209147 1 56 2.1728088 5 + 17 8.2306753 1 57 2.2220710 5 + 18 8.3267011 1 58 6.9368219 5 + 19 28.1804782 1 59 7.8505609 5 + 20 -0.9153701 2 60 7.9410441 5 + 21 -0.2921072 2 61 -0.1880056 6 + 22 -0.0113726 2 62 0.3698471 6 + 23 0.3559857 2 63 1.9885751 6 + 24 0.3637328 2 64 2.0065774 6 + 25 1.2955918 2 65 2.2365688 6 + 26 2.2033346 2 66 7.0715494 6 + 27 2.2284045 2 67 7.1153954 6 + 28 7.0149021 2 68 8.3023477 6 + 29 7.9066474 2 69 -0.1974743 7 + 30 7.9526848 2 70 0.3437802 7 + 31 -0.9972932 3 71 1.9730075 7 + 32 -0.3034244 3 72 1.9997990 7 + 33 -0.0315250 3 73 2.1820443 7 + 34 0.3464989 3 74 7.0336131 7 + 35 0.3617799 3 75 7.0988896 7 + 36 1.2363334 3 76 8.2306753 7 + 37 2.1728088 3 77 0.3559857 8 + 38 2.2220710 3 78 2.2033346 8 + 39 6.9368219 3 79 7.9066474 8 + 40 7.8505609 3 +------------------------------------------------------------------------ + -2.15312620612189 -1.75545516604332 -0.398477488861122 + -0.198618261643782 -0.195448720525416 -1.997557129125468E-004 + 0.329494840634236 0.338435173065202 1.86611211726153 + 1.97196473274136 1.99263482411820 1.99952709057261 + 2.15167977467267 2.16950366049962 7.02947838235763 + 7.07073431392649 7.08453580223777 8.21719878686459 + 8.22773076056610 28.1542407674852 -0.316161846933641 + -5.485794164222892E-002 0.353061373044450 0.358887875568708 + 1.17613204744072 2.18231743477851 2.19345036320915 + 6.90280215315077 7.86489165279169 7.88343612930384 + -1.03856750611405 -0.306135996528261 -3.651092555527475E-002 + 0.345930217521645 0.357424451795748 1.22086620626857 + 2.16862561165624 2.19065814457232 6.91972965642032 + 7.84202005723778 7.87878068164879 -0.196338966496181 + 0.331490148063753 1.98400836236736 1.99780549562977 + 2.15546702820227 7.05351521392324 7.08108339801450 + 8.22499508391710 -1.03856750611404 -0.306135996528262 + -3.651092555526755E-002 0.345930217521645 0.357424451795745 + 1.22086620626851 2.16862561165624 2.19065814457233 + 6.91972965642059 7.84202005723777 7.87878068164880 + -0.196338966496181 0.331490148063754 1.98400836236736 + 1.99780549562977 2.15546702820227 7.05351521392325 + 7.08108339801453 8.22499508391709 -0.198618261643786 + 0.338435173065190 1.97196473274137 1.99263482411820 + 2.16950366049961 7.02947838235762 7.07073431392646 + 8.21719878686455 0.353061373044451 2.18231743477851 + 7.86489165279169 + -1.99131986611699 -0.391686366311196 -0.197474325925964 + -0.184909269987367 1.203387955599591E-002 0.343780150813004 + 0.378394473190095 1.90618604245930 1.97300751710592 + 1.99979900582909 2.00884461704863 2.18204433505626 + 2.25503938210164 7.03361312582737 7.09888963839489 + 7.12091469151848 8.23067534399633 8.32670111783332 + 28.1804781833081 -0.915370076366775 -0.292107203864924 + -1.137255508435484E-002 0.355985694372091 0.363732843806955 + 1.29559179557498 2.20333457208356 2.22840453323608 + 7.01490205989045 7.90664737781925 7.95268481430339 + -0.997293211331042 -0.303424441762032 -3.152499753601613E-002 + 0.346498921013392 0.361779937712841 1.23633336750036 + 2.17280883808064 2.22207103834444 6.93682185133200 + 7.85056091898787 7.94104405959406 -0.188005565128469 + 0.369847132294892 1.98857513913759 2.00657737315723 + 2.23656883070406 7.07154944949354 7.11539538225832 + 8.30234771373472 -0.997293211331041 -0.303424441762031 + -3.152499753601556E-002 0.346498921013391 0.361779937712842 + 1.23633336750030 2.17280883808064 2.22207103834445 + 6.93682185133204 7.85056091898787 7.94104405959407 + -0.188005565128470 0.369847132294896 1.98857513913758 + 2.00657737315724 2.23656883070406 7.07154944949354 + 7.11539538225835 8.30234771373471 -0.197474325925962 + 0.343780150812990 1.97300751710593 1.99979900582909 + 2.18204433505626 7.03361312582735 7.09888963839486 + 8.23067534399630 0.355985694372094 2.20333457208356 + 7.90664737781925 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.54/ 104.96 seconds. +--executable xvtran finished with status 0 in 104.99 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 572885 + PPPH 59373 + PPHH 1704 + PHPH 1324 + PHHH 84 + HHHH 4 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 602919 + PPPH 31470 + PPHH 483 + PHPH 483 + PHHH 18 + HHHH 1 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1172318 + PPPH1H 61028 + PPPH2H 30674 + PPHH 1655 + PHPH1P 472 + PHPH2P 1364 + PHHH1P 28 + PHHH2P 47 + HHHH 2 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815221462644 a.u. + E2(AA) = -0.004213907372 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.058269344181 a.u. + E2(SINGLE) = -0.003437483379 a.u. + E2(TOT) = -0.062483251553 a.u. + Total MP2 energy = -52.881142197576 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 62 50]-0.01105 [ 2 1 43 31]-0.01105 [ 2 1 65 50] 0.00962 +[ 2 1 46 31] 0.00962 [ 2 1 25 9]-0.00697 [ 2 1 61 50]-0.00617 +[ 2 1 42 31]-0.00617 [ 2 1 25 6] 0.00557 [ 2 1 25 3]-0.00471 +[ 2 1 22 9]-0.00438 [ 2 1 22 6] 0.00421 [ 2 1 28 9]-0.00409 +[ 2 1 22 3]-0.00372 [ 2 1 21 6] 0.00348 [ 2 1 21 9]-0.00345 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 380 symmetry allowed elements): 0.0286632770. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.07168 [ 1 1 31 31]-0.07168 [ 2 1 7 20]-0.02295 +[ 2 1 13 20] 0.02074 [ 2 1 43 31]-0.02068 [ 2 1 62 50]-0.02068 +[ 2 1 46 31] 0.01873 [ 2 1 65 50] 0.01873 [ 2 1 5 20] 0.01250 +[ 2 1 25 8]-0.01191 [ 2 1 42 31]-0.01120 [ 2 1 61 50]-0.01120 +[ 1 1 50 52]-0.01069 [ 1 1 31 33]-0.01069 [ 1 1 50 51]-0.01027 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1655 symmetry allowed elements): 0.1321355449. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.79/ 20.64 seconds. +--executable xintprc finished with status 0 in 20.69 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.065962378255 a.u. + transposing abij + The total correlation energy is -0.080805188465 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.31655521E-01. + Largest element of DIIS residual : -0.31655521E-01. + transposing abij + The total correlation energy is -0.086868509535 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16507159E-01. + Largest element of DIIS residual : -0.27479965E-02. + transposing abij + The total correlation energy is -0.092238069484 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.14413239E-02. + Largest element of DIIS residual : 0.28137860E-03. + transposing abij + The total correlation energy is -0.092578614251 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.26339795E-03. + Largest element of DIIS residual : 0.78728957E-04. + transposing abij + The total correlation energy is -0.092668170269 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.45232908E-04. + Largest element of DIIS residual : 0.17653946E-04. + transposing abij + The total correlation energy is -0.092653197988 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.99401667E-05. + Largest element of DIIS residual : -0.70246228E-05. + transposing abij + The total correlation energy is -0.092657662092 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.33132766E-05. + Largest element of DIIS residual : -0.22746313E-05. + transposing abij + The total correlation energy is -0.092657978670 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.12118222E-05. + Largest element of DIIS residual : -0.36999629E-06. + transposing abij + The total correlation energy is -0.092658092804 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.29021413E-06. + Largest element of DIIS residual : -0.12458163E-06. + transposing abij + The total correlation energy is -0.092658142214 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.16960640E-06. + Largest element of DIIS residual : -0.75845145E-07. + transposing abij + The total correlation energy is -0.092658183684 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.14697948E-06. + Largest element of DIIS residual : -0.21199221E-07. + transposing abij + The total correlation energy is -0.092658178314 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.10411078E-06. + Largest element of DIIS residual : -0.82001997E-08. + transposing abij + The total correlation energy is -0.092658188724 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.25131590E-07. + Largest element of DIIS residual : -0.13930993E-08. + transposing abij + The total correlation energy is -0.092658188296 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.10339629E-08. + Largest element of DIIS residual : 0.52393653E-09. + transposing abij + The total correlation energy is -0.092658188751 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.20969862E-08. + Largest element of DIIS residual : -0.22507271E-09. + transposing abij + The total correlation energy is -0.092658189149 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.70572807E-09. + Largest element of DIIS residual : -0.78327292E-10. + transposing abij + The total correlation energy is -0.092658189205 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.13692062E-08. + Largest element of DIIS residual : -0.62509367E-10. + transposing abij + The total correlation energy is -0.092658189311 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.49572320E-09. + Largest element of DIIS residual : 0.28610847E-10. + transposing abij + The total correlation energy is -0.092658189401 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.65455433E-09. + Largest element of DIIS residual : -0.58320550E-11. + transposing abij + The total correlation energy is -0.092658189373 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.22671205E-09. + Largest element of DIIS residual : 0.21061726E-11. + transposing abij + The total correlation energy is -0.092658189387 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.82090310E-10. + Largest element of DIIS residual : -0.66350462E-12. + Amplitude equations converged in 21iterations. + The total correlation energy is -0.092658189387 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 3 ] 0.01169 [ 1 6 ]-0.01142 [ 1 7 ] 0.01130 +[ 1 13 ]-0.00998 [ 1 9 ] 0.00711 [ 1 5 ]-0.00621 +[ 1 19 ] 0.00253 [ 2 28 ]-0.00053 [ 2 22 ] 0.00047 +[ 2 21 ] 0.00037 [ 1 12 ]-0.00034 [ 2 25 ] 0.00016 +[ 1 20 ] 0.00010 [ 1 17 ]-0.00009 [ 2 24 ] 0.00003 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 28 symmetry allowed elements): 0.0243001546. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 62 50]-0.01168 [ 2 1 43 31]-0.01168 [ 2 1 65 50] 0.00924 +[ 2 1 46 31] 0.00924 [ 2 1 25 9]-0.00844 [ 2 1 25 6] 0.00683 +[ 2 1 61 50]-0.00682 [ 2 1 42 31]-0.00682 [ 2 1 25 3]-0.00575 +[ 2 1 22 9]-0.00551 [ 2 1 22 6] 0.00530 [ 2 1 22 3]-0.00464 +[ 2 1 28 9]-0.00453 [ 2 1 21 6] 0.00441 [ 2 1 21 9]-0.00438 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 380 symmetry allowed elements): 0.0310552960. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.02220 [ 1 13 ] 0.01840 [ 1 4 ] 0.01208 +[ 1 18 ]-0.00431 [ 1 2 ]-0.00151 [ 1 5 ] 0.00107 +[ 1 16 ] 0.00026 [ 1 11 ] 0.00020 [ 1 19 ]-0.00006 +[ 1 8 ]-0.00003 [ 1 3 ] 0.00000 [ 1 15 ] 0.00000 +[ 1 6 ]-0.00000 [ 1 17 ]-0.00000 [ 1 14 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 18 symmetry allowed elements): 0.0316095000. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 31 31]-0.13828 [ 1 1 50 50]-0.13828 [ 2 1 7 20]-0.03268 +[ 2 1 43 31]-0.02883 [ 2 1 62 50]-0.02883 [ 2 1 13 20] 0.02635 +[ 2 1 46 31] 0.02352 [ 2 1 65 50] 0.02352 [ 1 1 31 33]-0.01926 +[ 1 1 50 52]-0.01926 [ 2 1 5 20] 0.01893 [ 1 1 31 32]-0.01855 +[ 1 1 50 51]-0.01855 [ 1 1 52 50]-0.01816 [ 1 1 33 31]-0.01816 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1655 symmetry allowed elements): 0.2264197850. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.065962378255 -52.881183840900 DIIS + 1 -0.080805188465 -52.896026651109 DIIS + 2 -0.086868509535 -52.902089972180 DIIS + 3 -0.092238069484 -52.907459532128 DIIS + 4 -0.092578614251 -52.907800076895 DIIS + 5 -0.092668170269 -52.907889632914 DIIS + 6 -0.092653197988 -52.907874660632 DIIS + 7 -0.092657662092 -52.907879124736 DIIS + 8 -0.092657978670 -52.907879441314 DIIS + 9 -0.092658092804 -52.907879555449 DIIS + 10 -0.092658142214 -52.907879604859 DIIS + 11 -0.092658183684 -52.907879646328 DIIS + 12 -0.092658178314 -52.907879640959 DIIS + 13 -0.092658188724 -52.907879651369 DIIS + 14 -0.092658188296 -52.907879650941 DIIS + 15 -0.092658188751 -52.907879651396 DIIS + 16 -0.092658189149 -52.907879651793 DIIS + 17 -0.092658189205 -52.907879651850 DIIS + 18 -0.092658189311 -52.907879651955 DIIS + 19 -0.092658189401 -52.907879652046 DIIS + 20 -0.092658189373 -52.907879652017 DIIS + 21 -0.092658189387 -52.907879652031 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.81522146264437 a.u. + The correlation energy is -0.09265818938680 a.u. + The total energy is -52.90787965203116 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 18.93/ 28.03 seconds. +--executable xvcc finished with status 0 in 28.07 seconds (walltime). + The final electronic energy is -52.907879652031163 a.u. + This computation required 155.96 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt b/N2+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..61aadcd --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1146 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra99 + Sun 17 Mar 2024 04:19:59 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 14.44 seconds. +--executable xjoda finished with status 0 in 14.48 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 5 1 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 45840.0000000000 9.200000000000000E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 6868.00000000000 7.170000000000000E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1563.00000000000 3.749000000000000E-003 -8.240000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 442.400000000000 1.553200000000000E-002 -3.478000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 144.300000000000 5.314600000000000E-002 -1.196600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 52.1800000000000 0.146787000000000 -3.538800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 20.3400000000000 0.304663000000000 -8.007700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 8.38100000000000 0.397684000000000 -0.146722000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.52900000000000 0.217641000000000 -0.116360000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.05400000000000 1.696300000000000E-002 0.279919000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.411800000000000 -2.745000000000000E-003 0.585481000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.155200000000000 9.530000000000000E-004 0.284028000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.464000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 49.3300000000000 5.533000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 11.3700000000000 3.796200000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 3.43500000000000 0.149028000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.18200000000000 0.348922000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.417300000000000 0.458972000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.142800000000000 0.244923000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 4.402000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 2.83700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.968000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.335000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.111000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.02700000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.685000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.245000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42700000000000 1.00000000000000 0.000000000000000E+000 + 0.559000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 19306 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132000 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82315 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286272 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 519893. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.88/ 0.89 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.92/ 0.94 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.98 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.201477458468013 0.1033797252D+02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.779760050791360 0.8960741905D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.814510140757768 0.2625277615D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.815199608384994 0.4214101613D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.815220936981902 0.1578569668D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.815221454580900 0.1073663589D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.815221462621572 0.1212462359D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.815221462644423 0.5166844848D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.815221462644388 0.1984494891D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.815221462644374 0.1351866918D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.815221462644338 0.1991524723D-08 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -52.815221462644367 0.1232018931D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -52.815221462644367 0.1804112415D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1403875418 -466.4136570233 Ag Ag (1) + 2 2 -2.1531262061 -58.5895427034 Ag Ag (1) + 3 21 -1.7554551660 -47.7683635647 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 32 -1.0385675061 -28.2608585957 u B3u (3) + 5 51 -1.0385675061 -28.2608585957 u B1u (5) + 6 3 -0.3984774889 -10.8431237257 Ag Ag (1) + 7 22 -0.3161618469 -8.6032012334 Au B2u (2) + 8 52 -0.3061359965 -8.3303839741 u B1u (5) + 9 33 -0.3061359965 -8.3303839741 u B3u (3) + 10 70 -0.1986182616 -5.4046776678 g B2g (7) + 11 4 -0.1986182616 -5.4046776678 g Ag (1) + 12 62 -0.1963389665 -5.3426548937 g B3g (6) + 13 43 -0.1963389665 -5.3426548937 g B1g (4) + 14 5 -0.1954487205 -5.3184300693 Ag Ag (1) + 15 23 -0.0548579416 -1.4927604826 Au B2u (2) + 16 34 -0.0365109256 -0.9935127936 u B3u (3) + 17 53 -0.0365109256 -0.9935127936 u B1u (5) + 18 6 -0.0001997557 -0.0054356293 Ag Ag (1) + 19 7 0.3294948406 8.9660104368 Ag Ag (1) + 20 44 0.3314901481 9.0203055123 g B1g (4) + 21 63 0.3314901481 9.0203055123 g B3g (6) + 22 71 0.3384351731 9.2092892503 g B2g (7) + 23 8 0.3384351731 9.2092892503 g Ag (1) + 24 54 0.3459302175 9.4132397786 u B1u (5) + 25 35 0.3459302175 9.4132397786 u B3u (3) + 26 24 0.3530613730 9.6072883856 u B2u (2) + 27 78 0.3530613730 9.6072883856 u Au (8) + 28 55 0.3574244518 9.7260137943 u B1u (5) + 29 36 0.3574244518 9.7260137943 u B3u (3) + 30 25 0.3588878756 9.7658355797 Au B2u (2) + 31 26 1.1761320474 32.0041800719 Au B2u (2) + 32 56 1.2208662063 33.2214584189 u B1u (5) + 33 37 1.2208662063 33.2214584189 u B3u (3) + 34 9 1.8661121173 50.7794922902 Ag Ag (1) + 35 10 1.9719647327 53.6598883939 g Ag (1) + 36 72 1.9719647327 53.6598883939 g B2g (7) + 37 64 1.9840083624 53.9876122172 g B3g (6) + 38 45 1.9840083624 53.9876122172 g B1g (4) + 39 73 1.9926348241 54.2223501753 g B2g (7) + 40 11 1.9926348241 54.2223501753 g Ag (1) + 41 46 1.9978054956 54.3630513002 g B1g (4) + 42 65 1.9978054956 54.3630513002 g B3g (6) + 43 12 1.9995270906 54.4098982803 Ag Ag (1) + 44 13 2.1516797747 58.5501833026 Ag Ag (1) + 45 47 2.1554670282 58.6532397105 g B1g (4) + 46 66 2.1554670282 58.6532397105 g B3g (6) + 47 57 2.1686256117 59.0113029698 u B1u (5) + 48 38 2.1686256117 59.0113029698 u B3u (3) + 49 74 2.1695036605 59.0351958936 g B2g (7) + 50 14 2.1695036605 59.0351958936 g Ag (1) + 51 27 2.1823174348 59.3838764183 u B2u (2) + 52 79 2.1823174348 59.3838764183 u Au (8) + 53 39 2.1906581446 59.6108386703 u B3u (3) + 54 58 2.1906581446 59.6108386703 u B1u (5) + 55 28 2.1934503632 59.6868188022 Au B2u (2) + 56 29 6.9028021532 187.8347959237 Au B2u (2) + 57 40 6.9197296564 188.2954167052 u B3u (3) + 58 59 6.9197296564 188.2954167052 u B1u (5) + 59 75 7.0294783824 191.2818313643 g B2g (7) + 60 15 7.0294783824 191.2818313643 g Ag (1) + 61 48 7.0535152139 191.9359068038 g B1g (4) + 62 67 7.0535152139 191.9359068038 g B3g (6) + 63 76 7.0707343139 192.4044623358 g B2g (7) + 64 16 7.0707343139 192.4044623358 g Ag (1) + 65 49 7.0810833980 192.6860752307 g B1g (4) + 66 68 7.0810833980 192.6860752307 g B3g (6) + 67 17 7.0845358022 192.7800199257 Ag Ag (1) + 68 60 7.8420200572 213.3922144080 u B1u (5) + 69 41 7.8420200572 213.3922144080 u B3u (3) + 70 80 7.8648916528 214.0145821636 u Au (8) + 71 30 7.8648916528 214.0145821636 u B2u (2) + 72 42 7.8787806816 214.3925218529 u B3u (3) + 73 61 7.8787806816 214.3925218529 u B1u (5) + 74 31 7.8834361293 214.5192030239 Au B2u (2) + 75 77 8.2171987869 223.6013466634 g B2g (7) + 76 18 8.2171987869 223.6013466634 g Ag (1) + 77 69 8.2249950839 223.8134946916 g B3g (6) + 78 50 8.2249950839 223.8134946916 g B1g (4) + 79 19 8.2277307606 223.8879362377 Ag Ag (1) + 80 20 28.1542407675 766.1158398599 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0960376184 -465.2068342541 Ag Ag (1) + 2 2 -1.9913198661 -54.1865683489 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 32 -0.9972932113 -27.1377279357 u B3u (3) + 4 51 -0.9972932113 -27.1377279357 u B1u (5) + 5 21 -0.9153700764 -24.9084861009 Au B2u (2) + 6 3 -0.3916863663 -10.6583278862 Ag Ag (1) + 7 33 -0.3034244418 -8.2565988177 u B3u (3) + 8 52 -0.3034244418 -8.2565988177 u B1u (5) + 9 22 -0.2921072039 -7.9486411183 Au B2u (2) + 10 4 -0.1974743259 -5.3735495944 g Ag (1) + 11 70 -0.1974743259 -5.3735495944 g B2g (7) + 12 62 -0.1880055651 -5.1158915140 g B3g (6) + 13 43 -0.1880055651 -5.1158915140 g B1g (4) + 14 5 -0.1849092700 -5.0316370398 Ag Ag (1) + 15 34 -0.0315249975 -0.8578387946 u B3u (3) + 16 53 -0.0315249975 -0.8578387946 u B1u (5) + 17 23 -0.0113725551 -0.3094629566 Au B2u (2) + 18 6 0.0120338796 0.3274585104 Ag Ag (1) + 19 71 0.3437801508 9.3547334891 g B2g (7) + 20 7 0.3437801508 9.3547334891 g Ag (1) + 21 54 0.3464989210 9.4287149874 u B1u (5) + 22 35 0.3464989210 9.4287149874 u B3u (3) + 23 24 0.3559856944 9.6868632145 u B2u (2) + 24 78 0.3559856944 9.6868632145 u Au (8) + 25 36 0.3617799377 9.8445325915 u B3u (3) + 26 55 0.3617799377 9.8445325915 u B1u (5) + 27 25 0.3637328438 9.8976738680 Au B2u (2) + 28 44 0.3698471323 10.0640521163 g B1g (4) + 29 63 0.3698471323 10.0640521163 g B3g (6) + 30 8 0.3783944732 10.2966370864 Ag Ag (1) + 31 56 1.2363333675 33.6423412733 u B1u (5) + 32 37 1.2363333675 33.6423412733 u B3u (3) + 33 26 1.2955917956 35.2548450793 Au B2u (2) + 34 9 1.9061860425 51.8699592331 Ag Ag (1) + 35 10 1.9730075171 53.6882639991 g Ag (1) + 36 72 1.9730075171 53.6882639991 g B2g (7) + 37 64 1.9885751391 54.1118805308 g B3g (6) + 38 45 1.9885751391 54.1118805308 g B1g (4) + 39 11 1.9997990058 54.4172974706 g Ag (1) + 40 73 1.9997990058 54.4172974706 g B2g (7) + 41 46 2.0065773732 54.6017462227 g B1g (4) + 42 65 2.0065773732 54.6017462227 g B3g (6) + 43 12 2.0088446170 54.6634410655 Ag Ag (1) + 44 57 2.1728088381 59.1251343479 u B1u (5) + 45 38 2.1728088381 59.1251343479 u B3u (3) + 46 74 2.1820443351 59.3764449970 g B2g (7) + 47 13 2.1820443351 59.3764449970 g Ag (1) + 48 27 2.2033345721 59.9557817994 u B2u (2) + 49 79 2.2033345721 59.9557817994 u Au (8) + 50 39 2.2220710383 60.4656269664 u B3u (3) + 51 58 2.2220710383 60.4656269664 u B1u (5) + 52 28 2.2284045332 60.6379701242 Au B2u (2) + 53 66 2.2365688307 60.8601319528 g B3g (6) + 54 47 2.2365688307 60.8601319528 g B1g (4) + 55 14 2.2550393821 61.3627412085 Ag Ag (1) + 56 40 6.9368218513 188.7605189741 u B3u (3) + 57 59 6.9368218513 188.7605189741 u B1u (5) + 58 29 7.0149020599 190.8851894651 Au B2u (2) + 59 75 7.0336131258 191.3943434542 g B2g (7) + 60 15 7.0336131258 191.3943434542 g Ag (1) + 61 48 7.0715494495 192.4266433022 g B1g (4) + 62 67 7.0715494495 192.4266433022 g B3g (6) + 63 76 7.0988896384 193.1706076646 g B2g (7) + 64 16 7.0988896384 193.1706076647 g Ag (1) + 65 49 7.1153953823 193.6197517892 g B1g (4) + 66 68 7.1153953823 193.6197517892 g B3g (6) + 67 17 7.1209146915 193.7699398296 Ag Ag (1) + 68 60 7.8505609190 213.6246230716 u B1u (5) + 69 41 7.8505609190 213.6246230716 u B3u (3) + 70 30 7.9066473778 215.1508132064 u B2u (2) + 71 80 7.9066473778 215.1508132064 u Au (8) + 72 42 7.9410440596 216.0867945019 u B3u (3) + 73 61 7.9410440596 216.0867945019 u B1u (5) + 74 31 7.9526848143 216.4035555414 Au B2u (2) + 75 77 8.2306753440 223.9680624264 g B2g (7) + 76 18 8.2306753440 223.9680624264 g Ag (1) + 77 69 8.3023477137 225.9183667585 g B3g (6) + 78 50 8.3023477137 225.9183667585 g B1g (4) + 79 19 8.3267011178 226.5810565746 Ag Ag (1) + 80 20 28.1804781833 766.8297962413 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.75/ 0.99 seconds. +--executable xvscf finished with status 0 in 1.02 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19306 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82315 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132000 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286272 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1531262 1 41 7.8787807 3 + 2 -1.7554552 2 42 -0.1963390 4 + 3 -0.3984775 1 43 0.3314901 4 + 4 -0.1986183 1 44 1.9840084 4 + 5 -0.1954487 1 45 1.9978055 4 + 6 -0.0001998 1 46 2.1554670 4 + 7 0.3294948 1 47 7.0535152 4 + 8 0.3384352 1 48 7.0810834 4 + 9 1.8661121 1 49 8.2249951 4 + 10 1.9719647 1 50 -1.0385675 5 + 11 1.9926348 1 51 -0.3061360 5 + 12 1.9995271 1 52 -0.0365109 5 + 13 2.1516798 1 53 0.3459302 5 + 14 2.1695037 1 54 0.3574245 5 + 15 7.0294784 1 55 1.2208662 5 + 16 7.0707343 1 56 2.1686256 5 + 17 7.0845358 1 57 2.1906581 5 + 18 8.2171988 1 58 6.9197297 5 + 19 8.2277308 1 59 7.8420201 5 + 20 28.1542408 1 60 7.8787807 5 + 21 -0.3161618 2 61 -0.1963390 6 + 22 -0.0548579 2 62 0.3314901 6 + 23 0.3530614 2 63 1.9840084 6 + 24 0.3588879 2 64 1.9978055 6 + 25 1.1761320 2 65 2.1554670 6 + 26 2.1823174 2 66 7.0535152 6 + 27 2.1934504 2 67 7.0810834 6 + 28 6.9028022 2 68 8.2249951 6 + 29 7.8648917 2 69 -0.1986183 7 + 30 7.8834361 2 70 0.3384352 7 + 31 -1.0385675 3 71 1.9719647 7 + 32 -0.3061360 3 72 1.9926348 7 + 33 -0.0365109 3 73 2.1695037 7 + 34 0.3459302 3 74 7.0294784 7 + 35 0.3574245 3 75 7.0707343 7 + 36 1.2208662 3 76 8.2171988 7 + 37 2.1686256 3 77 0.3530614 8 + 38 2.1906581 3 78 2.1823174 8 + 39 6.9197297 3 79 7.8648917 8 + 40 7.8420201 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9913199 1 41 7.9410441 3 + 2 -0.3916864 1 42 -0.1880056 4 + 3 -0.1974743 1 43 0.3698471 4 + 4 -0.1849093 1 44 1.9885751 4 + 5 0.0120339 1 45 2.0065774 4 + 6 0.3437802 1 46 2.2365688 4 + 7 0.3783945 1 47 7.0715494 4 + 8 1.9061860 1 48 7.1153954 4 + 9 1.9730075 1 49 8.3023477 4 + 10 1.9997990 1 50 -0.9972932 5 + 11 2.0088446 1 51 -0.3034244 5 + 12 2.1820443 1 52 -0.0315250 5 + 13 2.2550394 1 53 0.3464989 5 + 14 7.0336131 1 54 0.3617799 5 + 15 7.0988896 1 55 1.2363334 5 + 16 7.1209147 1 56 2.1728088 5 + 17 8.2306753 1 57 2.2220710 5 + 18 8.3267011 1 58 6.9368219 5 + 19 28.1804782 1 59 7.8505609 5 + 20 -0.9153701 2 60 7.9410441 5 + 21 -0.2921072 2 61 -0.1880056 6 + 22 -0.0113726 2 62 0.3698471 6 + 23 0.3559857 2 63 1.9885751 6 + 24 0.3637328 2 64 2.0065774 6 + 25 1.2955918 2 65 2.2365688 6 + 26 2.2033346 2 66 7.0715494 6 + 27 2.2284045 2 67 7.1153954 6 + 28 7.0149021 2 68 8.3023477 6 + 29 7.9066474 2 69 -0.1974743 7 + 30 7.9526848 2 70 0.3437802 7 + 31 -0.9972932 3 71 1.9730075 7 + 32 -0.3034244 3 72 1.9997990 7 + 33 -0.0315250 3 73 2.1820443 7 + 34 0.3464989 3 74 7.0336131 7 + 35 0.3617799 3 75 7.0988896 7 + 36 1.2363334 3 76 8.2306753 7 + 37 2.1728088 3 77 0.3559857 8 + 38 2.2220710 3 78 2.2033346 8 + 39 6.9368219 3 79 7.9066474 8 + 40 7.8505609 3 +------------------------------------------------------------------------ + -2.15312620612189 -1.75545516604332 -0.398477488861122 + -0.198618261643782 -0.195448720525416 -1.997557129125468E-004 + 0.329494840634236 0.338435173065202 1.86611211726153 + 1.97196473274136 1.99263482411820 1.99952709057261 + 2.15167977467267 2.16950366049962 7.02947838235763 + 7.07073431392649 7.08453580223777 8.21719878686459 + 8.22773076056610 28.1542407674852 -0.316161846933641 + -5.485794164222892E-002 0.353061373044450 0.358887875568708 + 1.17613204744072 2.18231743477851 2.19345036320915 + 6.90280215315077 7.86489165279169 7.88343612930384 + -1.03856750611405 -0.306135996528261 -3.651092555527475E-002 + 0.345930217521645 0.357424451795748 1.22086620626857 + 2.16862561165624 2.19065814457232 6.91972965642032 + 7.84202005723778 7.87878068164879 -0.196338966496181 + 0.331490148063753 1.98400836236736 1.99780549562977 + 2.15546702820227 7.05351521392324 7.08108339801450 + 8.22499508391710 -1.03856750611404 -0.306135996528262 + -3.651092555526755E-002 0.345930217521645 0.357424451795745 + 1.22086620626851 2.16862561165624 2.19065814457233 + 6.91972965642059 7.84202005723777 7.87878068164880 + -0.196338966496181 0.331490148063754 1.98400836236736 + 1.99780549562977 2.15546702820227 7.05351521392325 + 7.08108339801453 8.22499508391709 -0.198618261643786 + 0.338435173065190 1.97196473274137 1.99263482411820 + 2.16950366049961 7.02947838235762 7.07073431392646 + 8.21719878686455 0.353061373044451 2.18231743477851 + 7.86489165279169 + -1.99131986611699 -0.391686366311196 -0.197474325925964 + -0.184909269987367 1.203387955599591E-002 0.343780150813004 + 0.378394473190095 1.90618604245930 1.97300751710592 + 1.99979900582909 2.00884461704863 2.18204433505626 + 2.25503938210164 7.03361312582737 7.09888963839489 + 7.12091469151848 8.23067534399633 8.32670111783332 + 28.1804781833081 -0.915370076366775 -0.292107203864924 + -1.137255508435484E-002 0.355985694372091 0.363732843806955 + 1.29559179557498 2.20333457208356 2.22840453323608 + 7.01490205989045 7.90664737781925 7.95268481430339 + -0.997293211331042 -0.303424441762032 -3.152499753601613E-002 + 0.346498921013392 0.361779937712841 1.23633336750036 + 2.17280883808064 2.22207103834444 6.93682185133200 + 7.85056091898787 7.94104405959406 -0.188005565128469 + 0.369847132294892 1.98857513913759 2.00657737315723 + 2.23656883070406 7.07154944949354 7.11539538225832 + 8.30234771373472 -0.997293211331041 -0.303424441762031 + -3.152499753601556E-002 0.346498921013391 0.361779937712842 + 1.23633336750030 2.17280883808064 2.22207103834445 + 6.93682185133204 7.85056091898787 7.94104405959407 + -0.188005565128470 0.369847132294896 1.98857513913758 + 2.00657737315724 2.23656883070406 7.07154944949354 + 7.11539538225835 8.30234771373471 -0.197474325925962 + 0.343780150812990 1.97300751710593 1.99979900582909 + 2.18204433505626 7.03361312582735 7.09888963839486 + 8.23067534399630 0.355985694372094 2.20333457208356 + 7.90664737781925 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.00/ 93.15 seconds. +--executable xvtran finished with status 0 in 93.18 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 572885 + PPPH 59373 + PPHH 1704 + PHPH 1324 + PHHH 84 + HHHH 4 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 602919 + PPPH 31470 + PPHH 483 + PHPH 483 + PHHH 18 + HHHH 1 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1172318 + PPPH1H 61028 + PPPH2H 30674 + PPHH 1655 + PHPH1P 472 + PHPH2P 1364 + PHHH1P 28 + PHHH2P 47 + HHHH 2 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.815221462644 a.u. + E2(AA) = -0.004213907372 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.058269344181 a.u. + E2(SINGLE) = -0.003437483379 a.u. + E2(TOT) = -0.062483251553 a.u. + Total MP2 energy = -52.881142197576 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 62 50]-0.01105 [ 2 1 43 31]-0.01105 [ 2 1 65 50] 0.00962 +[ 2 1 46 31] 0.00962 [ 2 1 25 9]-0.00697 [ 2 1 61 50]-0.00617 +[ 2 1 42 31]-0.00617 [ 2 1 25 6] 0.00557 [ 2 1 25 3]-0.00471 +[ 2 1 22 9]-0.00438 [ 2 1 22 6] 0.00421 [ 2 1 28 9]-0.00409 +[ 2 1 22 3]-0.00372 [ 2 1 21 6] 0.00348 [ 2 1 21 9]-0.00345 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 380 symmetry allowed elements): 0.0286632770. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.07168 [ 1 1 31 31]-0.07168 [ 2 1 7 20]-0.02295 +[ 2 1 13 20] 0.02074 [ 2 1 43 31]-0.02068 [ 2 1 62 50]-0.02068 +[ 2 1 46 31] 0.01873 [ 2 1 65 50] 0.01873 [ 2 1 5 20] 0.01250 +[ 2 1 25 8]-0.01191 [ 2 1 42 31]-0.01120 [ 2 1 61 50]-0.01120 +[ 1 1 50 52]-0.01069 [ 1 1 31 33]-0.01069 [ 1 1 50 51]-0.01027 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1655 symmetry allowed elements): 0.1321355449. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.88/ 35.88 seconds. +--executable xintprc finished with status 0 in 35.92 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.065962378255 a.u. + The total correlation energy is -0.080232388064 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.30839002E-01. + Largest element of DIIS residual : -0.30839002E-01. + The total correlation energy is -0.085926850675 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15810823E-01. + Largest element of DIIS residual : -0.26065813E-02. + The total correlation energy is -0.090838390404 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.14414125E-02. + Largest element of DIIS residual : 0.24248149E-03. + The total correlation energy is -0.091158236072 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.16840103E-03. + Largest element of DIIS residual : 0.59681594E-04. + The total correlation energy is -0.091199061670 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.30665435E-04. + Largest element of DIIS residual : 0.14959622E-04. + The total correlation energy is -0.091187124951 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.65492437E-05. + Largest element of DIIS residual : 0.29752948E-05. + The total correlation energy is -0.091189049327 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14192722E-05. + Largest element of DIIS residual : 0.71823063E-06. + The total correlation energy is -0.091188925507 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.34571634E-06. + Largest element of DIIS residual : 0.88964456E-07. + The total correlation energy is -0.091188891543 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.40085017E-07. + Largest element of DIIS residual : 0.20564350E-07. + The total correlation energy is -0.091188887744 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.84293065E-08. + Largest element of DIIS residual : 0.49281015E-08. + The total correlation energy is -0.091188887990 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.21077420E-08. + Largest element of DIIS residual : 0.11691645E-08. + The total correlation energy is -0.091188888098 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.50221125E-09. + Largest element of DIIS residual : 0.20484527E-09. + The total correlation energy is -0.091188888128 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.87890972E-10. + Largest element of DIIS residual : -0.76653053E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.091188888124 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 3 ] 0.01149 [ 1 6 ]-0.01126 [ 1 7 ] 0.01100 +[ 1 13 ]-0.00986 [ 1 9 ] 0.00702 [ 1 5 ]-0.00600 +[ 1 19 ] 0.00253 [ 2 22 ] 0.00083 [ 2 21 ] 0.00072 +[ 2 28 ]-0.00051 [ 2 25 ] 0.00043 [ 1 12 ]-0.00033 +[ 2 24 ] 0.00014 [ 1 20 ] 0.00010 [ 1 17 ]-0.00009 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 28 symmetry allowed elements): 0.0238879937. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 62 50]-0.01089 [ 2 1 43 31]-0.01089 [ 2 1 65 50] 0.00873 +[ 2 1 46 31] 0.00873 [ 2 1 25 9]-0.00827 [ 2 1 25 6] 0.00668 +[ 2 1 42 31]-0.00632 [ 2 1 61 50]-0.00632 [ 2 1 25 3]-0.00562 +[ 2 1 22 9]-0.00536 [ 2 1 22 6] 0.00514 [ 2 1 28 9]-0.00450 +[ 2 1 22 3]-0.00449 [ 2 1 21 6] 0.00426 [ 2 1 21 9]-0.00425 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 380 symmetry allowed elements): 0.0295358573. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.02218 [ 1 13 ] 0.01837 [ 1 4 ] 0.01208 +[ 1 18 ]-0.00429 [ 1 2 ]-0.00157 [ 1 5 ] 0.00113 +[ 1 16 ] 0.00026 [ 1 11 ] 0.00020 [ 1 8 ]-0.00008 +[ 1 19 ]-0.00006 [ 1 3 ] 0.00000 [ 1 15 ] 0.00000 +[ 1 6 ]-0.00000 [ 1 17 ]-0.00000 [ 1 14 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 18 symmetry allowed elements): 0.0315852605. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 31 31]-0.13548 [ 1 1 50 50]-0.13548 [ 2 1 7 20]-0.03209 +[ 2 1 43 31]-0.02825 [ 2 1 62 50]-0.02825 [ 2 1 13 20] 0.02609 +[ 2 1 46 31] 0.02321 [ 2 1 65 50] 0.02321 [ 1 1 31 33]-0.01888 +[ 1 1 50 52]-0.01888 [ 2 1 5 20] 0.01850 [ 1 1 31 32]-0.01819 +[ 1 1 50 51]-0.01819 [ 1 1 52 50]-0.01786 [ 1 1 33 31]-0.01786 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1655 symmetry allowed elements): 0.2222435620. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.065962378255 -52.881183840900 DIIS + 1 -0.080232388064 -52.895453850708 DIIS + 2 -0.085926850675 -52.901148313319 DIIS + 3 -0.090838390404 -52.906059853048 DIIS + 4 -0.091158236072 -52.906379698717 DIIS + 5 -0.091199061670 -52.906420524314 DIIS + 6 -0.091187124951 -52.906408587595 DIIS + 7 -0.091189049327 -52.906410511971 DIIS + 8 -0.091188925507 -52.906410388151 DIIS + 9 -0.091188891543 -52.906410354188 DIIS + 10 -0.091188887744 -52.906410350389 DIIS + 11 -0.091188887990 -52.906410350634 DIIS + 12 -0.091188888098 -52.906410350742 DIIS + 13 -0.091188888124 -52.906410350768 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028187532887 + @TRPS2-I, E4ST B 0.000003347145604 + E(CCSD) = -52.906410350768 + E(CCSD(T)) = -52.907654885131 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.00/ 0.36 seconds. +--executable xvcc finished with status 0 in 0.40 seconds (walltime). + The final electronic energy is -52.907654885130697 a.u. + This computation required 146.08 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt b/N2+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..ec78cf5 --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1036 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra99 + Sun 17 Mar 2024 04:32:35 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 9.42 seconds. +--executable xjoda finished with status 0 in 9.45 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 4 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11420.0000000000 5.230000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1712.00000000000 4.045000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 389.300000000000 2.077500000000000E-002 -4.624000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 110.000000000000 8.072699999999999E-002 -1.852800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 35.5700000000000 0.233074000000000 -5.733900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 12.5400000000000 0.433501000000000 -0.132076000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.64400000000000 0.347472000000000 -0.172510000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.29300000000000 4.126200000000000E-002 0.151814000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.511800000000000 -8.508000000000000E-003 0.599944000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.178700000000000 2.384000000000000E-003 0.387462000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.760000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 26.6300000000000 1.467000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.94800000000000 9.176400000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.74200000000000 0.298683000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.555000000000000 0.498487000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.172500000000000 0.337023000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.910000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 1.65400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.469000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.09300000000000 1.00000000000000 0.000000000000000E+000 + 0.364000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 2732 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17264 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11504 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61466. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.09/ 0.10 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 0.12 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.271298164984856 0.6521895061D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.782991271181110 0.5186873905D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.812407267915120 0.3518758517D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.813003402453781 0.6877098392D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.813020277878977 0.1269967439D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.813020844285560 0.1087978851D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.813020847729270 0.1407995254D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.813020847746223 0.7920048982D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.813020847746529 0.5784429953D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.813020847746387 0.2525013687D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.813020847746195 0.9077412155D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.813020847746245 0.6192724111D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1395786715 -466.3916465445 Ag Ag (1) + 2 2 -2.1531495366 -58.5901775579 Ag Ag (1) + 3 12 -1.7541209385 -47.7320573874 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 31 -1.0380798138 -28.2475878127 u B1u (5) + 5 20 -1.0380798138 -28.2475878127 u B3u (3) + 6 3 -0.3970568704 -10.8044667333 Ag Ag (1) + 7 13 -0.3156642994 -8.5896622777 Au B2u (2) + 8 32 -0.3056608644 -8.3174549705 u B1u (5) + 9 21 -0.3056608644 -8.3174549705 u B3u (3) + 10 4 -0.1598359917 -4.3493584512 g Ag (1) + 11 42 -0.1598359917 -4.3493584512 g B2g (7) + 12 28 -0.1579168200 -4.2971351351 g B1g (4) + 13 39 -0.1579168200 -4.2971351351 g B3g (6) + 14 5 -0.1571617290 -4.2765880636 Ag Ag (1) + 15 14 0.0122801976 0.3341611652 Au B2u (2) + 16 33 0.0388837105 1.0580795551 u B1u (5) + 17 22 0.0388837105 1.0580795551 u B3u (3) + 18 6 0.1727002136 4.6994117259 Ag Ag (1) + 19 7 0.6236990030 16.9717126960 Ag Ag (1) + 20 40 0.6274679207 17.0742701622 g B3g (6) + 21 29 0.6274679207 17.0742701622 g B1g (4) + 22 8 0.6400926715 17.4178070952 g Ag (1) + 23 43 0.6400926715 17.4178070952 g B2g (7) + 24 34 0.6980611641 18.9952099721 u B1u (5) + 25 23 0.6980611641 18.9952099721 u B3u (3) + 26 45 0.7080685299 19.2675242407 u Au (8) + 27 15 0.7080685299 19.2675242407 u B2u (2) + 28 35 0.7141569786 19.4331993520 u B1u (5) + 29 24 0.7141569786 19.4331993520 u B3u (3) + 30 16 0.7161973979 19.4887219847 Au B2u (2) + 31 17 2.1125142178 57.4844343177 Au B2u (2) + 32 36 2.1726292791 59.1202483003 u B1u (5) + 33 25 2.1726292791 59.1202483003 u B3u (3) + 34 37 3.7287065650 101.4632639255 u B1u (5) + 35 26 3.7287065650 101.4632639255 u B3u (3) + 36 46 3.7448806203 101.9033823454 u Au (8) + 37 18 3.7448806203 101.9033823454 u B2u (2) + 38 27 3.7546458325 102.1691072804 u B3u (3) + 39 38 3.7546458325 102.1691072804 u B1u (5) + 40 19 3.7579085444 102.2578901843 Au B2u (2) + 41 9 3.8008065715 103.4252048468 Ag Ag (1) + 42 30 3.8051814389 103.5442510393 g B1g (4) + 43 41 3.8051814389 103.5442510393 g B3g (6) + 44 10 3.8187304287 103.9129377979 g Ag (1) + 45 44 3.8187304287 103.9129377979 g B2g (7) + 46 11 5.1276463607 139.5303510619 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0948950490 -465.1757433598 Ag Ag (1) + 2 2 -1.9917081273 -54.1971334724 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 20 -0.9968498214 -27.1256626821 u B3u (3) + 4 31 -0.9968498214 -27.1256626821 u B1u (5) + 5 12 -0.9150190250 -24.8989335066 Au B2u (2) + 6 3 -0.3903881300 -10.6230010789 Ag Ag (1) + 7 32 -0.3029414872 -8.2434569569 u B1u (5) + 8 21 -0.3029414872 -8.2434569569 u B3u (3) + 9 13 -0.2915455933 -7.9333589169 Au B2u (2) + 10 4 -0.1581011590 -4.3021512531 g Ag (1) + 11 42 -0.1581011590 -4.3021512531 g B2g (7) + 12 28 -0.1453186435 -3.9543213232 g B1g (4) + 13 39 -0.1453186435 -3.9543213232 g B3g (6) + 14 5 -0.1411759099 -3.8415918101 Ag Ag (1) + 15 33 0.0461614174 1.2561160284 u B1u (5) + 16 22 0.0461614174 1.2561160284 u B3u (3) + 17 14 0.0744458315 2.0257740640 Au B2u (2) + 18 6 0.1954475187 5.3183973661 Ag Ag (1) + 19 7 0.6484027105 17.6439347536 g Ag (1) + 20 43 0.6484027105 17.6439347536 g B2g (7) + 21 40 0.6847776454 18.6337470519 g B3g (6) + 22 29 0.6847776454 18.6337470519 g B1g (4) + 23 8 0.6967749273 18.9602096904 Ag Ag (1) + 24 23 0.6995027625 19.0344378601 u B3u (3) + 25 34 0.6995027625 19.0344378601 u B1u (5) + 26 45 0.7154065091 19.4672008070 u Au (8) + 27 15 0.7154065091 19.4672008070 u B2u (2) + 28 35 0.7250844681 19.7305514587 u B1u (5) + 29 24 0.7250844681 19.7305514587 u B3u (3) + 30 16 0.7283390705 19.8191136938 Au B2u (2) + 31 36 2.1919723195 59.6465991874 u B1u (5) + 32 25 2.1919723195 59.6465991874 u B3u (3) + 33 17 2.2636477590 61.5969870516 Au B2u (2) + 34 37 3.7356210579 101.6514168431 u B1u (5) + 35 26 3.7356210579 101.6514168431 u B3u (3) + 36 46 3.7796765926 102.8502288888 u Au (8) + 37 18 3.7796765926 102.8502288888 u B2u (2) + 38 27 3.8065701459 103.5820396801 u B3u (3) + 39 38 3.8065701459 103.5820396801 u B1u (5) + 40 19 3.8156236723 103.8283986571 Au B2u (2) + 41 9 3.8341971095 104.3338075781 g Ag (1) + 42 44 3.8341971095 104.3338075781 g B2g (7) + 43 30 3.9020937045 106.1813678555 g B1g (4) + 44 41 3.9020937045 106.1813678555 g B3g (6) + 45 10 3.9248058283 106.7993961657 Ag Ag (1) + 46 11 5.1686991465 140.6474541533 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.26 seconds. +--executable xvscf finished with status 0 in 0.29 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2732 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11504 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17264 AO integrals were read. + 20870 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31961 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1531495 1 24 2.1726293 3 + 2 -1.7541209 2 25 3.7287066 3 + 3 -0.3970569 1 26 3.7546458 3 + 4 -0.1598360 1 27 -0.1579168 4 + 5 -0.1571617 1 28 0.6274679 4 + 6 0.1727002 1 29 3.8051814 4 + 7 0.6236990 1 30 -1.0380798 5 + 8 0.6400927 1 31 -0.3056609 5 + 9 3.8008066 1 32 0.0388837 5 + 10 3.8187304 1 33 0.6980612 5 + 11 5.1276464 1 34 0.7141570 5 + 12 -0.3156643 2 35 2.1726293 5 + 13 0.0122802 2 36 3.7287066 5 + 14 0.7080685 2 37 3.7546458 5 + 15 0.7161974 2 38 -0.1579168 6 + 16 2.1125142 2 39 0.6274679 6 + 17 3.7448806 2 40 3.8051814 6 + 18 3.7579085 2 41 -0.1598360 7 + 19 -1.0380798 3 42 0.6400927 7 + 20 -0.3056609 3 43 3.8187304 7 + 21 0.0388837 3 44 0.7080685 8 + 22 0.6980612 3 45 3.7448806 8 + 23 0.7141570 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9917081 1 24 2.1919723 3 + 2 -0.3903881 1 25 3.7356211 3 + 3 -0.1581012 1 26 3.8065701 3 + 4 -0.1411759 1 27 -0.1453186 4 + 5 0.1954475 1 28 0.6847776 4 + 6 0.6484027 1 29 3.9020937 4 + 7 0.6967749 1 30 -0.9968498 5 + 8 3.8341971 1 31 -0.3029415 5 + 9 3.9248058 1 32 0.0461614 5 + 10 5.1686991 1 33 0.6995028 5 + 11 -0.9150190 2 34 0.7250845 5 + 12 -0.2915456 2 35 2.1919723 5 + 13 0.0744458 2 36 3.7356211 5 + 14 0.7154065 2 37 3.8065701 5 + 15 0.7283391 2 38 -0.1453186 6 + 16 2.2636478 2 39 0.6847776 6 + 17 3.7796766 2 40 3.9020937 6 + 18 3.8156237 2 41 -0.1581012 7 + 19 -0.9968498 3 42 0.6484027 7 + 20 -0.3029415 3 43 3.8341971 7 + 21 0.0461614 3 44 0.7154065 8 + 22 0.6995028 3 45 3.7796766 8 + 23 0.7250845 3 +------------------------------------------------------------------------ + -2.15314953659740 -1.75412093849512 -0.397056870446686 + -0.159835991697558 -0.157161729000464 0.172700213613989 + 0.623699002967765 0.640092671479837 3.80080657151865 + 3.81873042874854 5.12764636074610 -0.315664299439799 + 1.228019760406331E-002 0.708068529905977 0.716197397914844 + 2.11251421777095 3.74488062026839 3.75790854441872 + -1.03807981378365 -0.305660864361924 3.888371052635091E-002 + 0.698061164068458 0.714156978584055 2.17262927912403 + 3.72870656497027 3.75464583253685 -0.157916820028317 + 0.627467920729142 3.80518143885694 -1.03807981378365 + -0.305660864361926 3.888371052632374E-002 0.698061164068456 + 0.714156978584054 2.17262927912396 3.72870656497027 + 3.75464583253685 -0.157916820028316 0.627467920729140 + 3.80518143885694 -0.159835991697557 0.640092671479843 + 3.81873042874856 0.708068529905976 3.74488062026838 + -1.99170812728314 -0.390388129952480 -0.158101158983519 + -0.141175909862952 0.195447518706455 0.648402710520606 + 0.696774927304242 3.83419710951070 3.92480582834708 + 5.16869914645160 -0.915019024963429 -0.291545593263810 + 7.444583151876624E-002 0.715406509135841 0.728339070543394 + 2.26364775895894 3.77967659258447 3.81562367230152 + -0.996849821389894 -0.302941487234534 4.616141744658267E-002 + 0.699502762511541 0.725084468095907 2.19197231947309 + 3.73562105788137 3.80657014593656 -0.145318643492037 + 0.684777645370594 3.90209370448453 -0.996849821389890 + -0.302941487234535 4.616141744656219E-002 0.699502762511541 + 0.725084468095906 2.19197231947305 3.73562105788136 + 3.80657014593657 -0.145318643492036 0.684777645370589 + 3.90209370448453 -0.158101158983517 0.648402710520610 + 3.83419710951072 0.715406509135838 3.77967659258445 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.63 seconds. +--executable xvtran finished with status 0 in 0.66 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 58170 + PPPH 10614 + PPHH 566 + PHPH 449 + PHHH 48 + HHHH 4 + + TOTAL 69851 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 63681 + PPPH 5814 + PPHH 174 + PHPH 174 + PHHH 9 + HHHH 1 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 120732 + PPPH1H 11154 + PPPH2H 5562 + PPHH 539 + PHPH1P 166 + PHPH2P 474 + PHHH1P 16 + PHHH2P 26 + HHHH 2 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.813020847746 a.u. + E2(AA) = -0.003811814897 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.054060569235 a.u. + E2(SINGLE) = -0.003372346146 a.u. + E2(TOT) = -0.057872384132 a.u. + Total MP2 energy = -52.874265578024 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 39 30]-0.01222 [ 2 1 28 19]-0.01222 [ 2 1 38 30]-0.00742 +[ 2 1 27 19]-0.00742 [ 2 1 16 6]-0.00741 [ 2 1 40 30]-0.00739 +[ 2 1 29 19]-0.00739 [ 2 1 13 6]-0.00639 [ 2 1 16 11] 0.00554 +[ 2 1 16 3]-0.00455 [ 2 1 12 6]-0.00446 [ 2 1 13 3]-0.00433 +[ 2 1 13 11] 0.00311 [ 2 1 12 3]-0.00310 [ 2 1 12 11] 0.00199 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 117 symmetry allowed elements): 0.0281888054. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.07161 [ 1 1 19 19]-0.07161 [ 2 1 7 11] 0.02583 +[ 2 1 28 19]-0.02326 [ 2 1 39 30]-0.02326 [ 2 1 9 11]-0.01563 +[ 2 1 5 11]-0.01509 [ 2 1 40 30]-0.01393 [ 2 1 29 19]-0.01393 +[ 2 1 38 30]-0.01349 [ 2 1 27 19]-0.01349 [ 1 1 19 21]-0.01187 +[ 1 1 30 32]-0.01187 [ 1 1 6 5]-0.01107 [ 1 1 21 19]-0.01096 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 539 symmetry allowed elements): 0.1307537417. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.39/ 34.11 seconds. +--executable xintprc finished with status 0 in 34.15 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.061285301922 a.u. + transposing abij + The total correlation energy is -0.077026470324 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.32272206E-01. + Largest element of DIIS residual : -0.32272206E-01. + transposing abij + The total correlation energy is -0.083215097175 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.16617382E-01. + Largest element of DIIS residual : -0.28030393E-02. + transposing abij + The total correlation energy is -0.088581971035 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.16065139E-02. + Largest element of DIIS residual : 0.28416138E-03. + transposing abij + The total correlation energy is -0.088992667473 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.23858689E-03. + Largest element of DIIS residual : 0.58295694E-04. + transposing abij + The total correlation energy is -0.089072311723 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.39971745E-04. + Largest element of DIIS residual : 0.15201230E-04. + transposing abij + The total correlation energy is -0.089056760706 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.16098937E-04. + Largest element of DIIS residual : -0.67724759E-05. + transposing abij + The total correlation energy is -0.089063117494 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.37174628E-05. + Largest element of DIIS residual : -0.31978458E-05. + transposing abij + The total correlation energy is -0.089063568293 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.13999951E-05. + Largest element of DIIS residual : -0.25121508E-06. + transposing abij + The total correlation energy is -0.089063635896 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27183410E-06. + Largest element of DIIS residual : -0.96904563E-07. + transposing abij + The total correlation energy is -0.089063698576 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.16774458E-06. + Largest element of DIIS residual : -0.75967153E-07. + transposing abij + The total correlation energy is -0.089063739107 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.12767071E-06. + Largest element of DIIS residual : 0.19649225E-07. + transposing abij + The total correlation energy is -0.089063729642 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.16069663E-06. + Largest element of DIIS residual : -0.57357501E-08. + transposing abij + The total correlation energy is -0.089063741437 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.45270879E-08. + Largest element of DIIS residual : -0.20083526E-08. + transposing abij + The total correlation energy is -0.089063742955 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.35311985E-08. + Largest element of DIIS residual : -0.10128825E-08. + transposing abij + The total correlation energy is -0.089063743939 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.49498189E-09. + Largest element of DIIS residual : -0.16935103E-09. + transposing abij + The total correlation energy is -0.089063744296 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.12419646E-08. + Largest element of DIIS residual : -0.54640254E-10. + transposing abij + The total correlation energy is -0.089063744517 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.12755760E-09. + Largest element of DIIS residual : -0.50157491E-10. + transposing abij + The total correlation energy is -0.089063744576 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23569924E-09. + Largest element of DIIS residual : -0.52833971E-10. + transposing abij + The total correlation energy is -0.089063744612 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.64528543E-10. + Largest element of DIIS residual : -0.27133730E-10. + Amplitude equations converged in 19iterations. + The total correlation energy is -0.089063744681 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01271 [ 1 6 ] 0.01258 [ 1 3 ] 0.01112 +[ 1 5 ] 0.00753 [ 1 9 ] 0.00753 [ 1 11 ]-0.00223 +[ 2 16 ]-0.00054 [ 2 13 ] 0.00016 [ 2 12 ] 0.00011 +[ 2 18 ]-0.00002 [ 2 15 ]-0.00001 [ 1 8 ] 0.00000 +[ 1 10 ] 0.00000 [ 1 4 ] 0.00000 [ 2 14 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 16 symmetry allowed elements): 0.0237095424. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 39 30]-0.01262 [ 2 1 28 19]-0.01262 [ 2 1 16 6]-0.00892 +[ 2 1 38 30]-0.00818 [ 2 1 27 19]-0.00818 [ 2 1 13 6]-0.00808 +[ 2 1 40 30]-0.00683 [ 2 1 29 19]-0.00683 [ 2 1 16 11] 0.00631 +[ 2 1 12 6]-0.00566 [ 2 1 13 3]-0.00545 [ 2 1 16 3]-0.00543 +[ 2 1 12 3]-0.00391 [ 2 1 13 11] 0.00376 [ 2 1 12 11] 0.00244 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 117 symmetry allowed elements): 0.0306013734. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.02489 [ 1 4 ]-0.01490 [ 1 9 ]-0.01315 +[ 1 2 ]-0.00203 [ 1 5 ]-0.00201 [ 1 10 ] 0.00014 +[ 1 6 ] 0.00000 [ 1 8 ] 0.00000 [ 1 3 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 9 symmetry allowed elements): 0.0319791057. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.13895 [ 1 1 19 19]-0.13895 [ 2 1 7 11] 0.03616 +[ 2 1 28 19]-0.03198 [ 2 1 39 30]-0.03198 [ 2 1 5 11]-0.02294 +[ 1 1 19 21]-0.02140 [ 1 1 30 32]-0.02140 [ 1 1 21 19]-0.02029 +[ 1 1 32 30]-0.02029 [ 2 1 27 19]-0.01997 [ 2 1 38 30]-0.01997 +[ 2 1 30 39]-0.01967 [ 2 1 19 28]-0.01967 [ 2 1 9 11]-0.01890 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 539 symmetry allowed elements): 0.2270236718. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.061285301922 -52.874306149668 DIIS + 1 -0.077026470324 -52.890047318071 DIIS + 2 -0.083215097175 -52.896235944921 DIIS + 3 -0.088581971035 -52.901602818781 DIIS + 4 -0.088992667473 -52.902013515219 DIIS + 5 -0.089072311723 -52.902093159469 DIIS + 6 -0.089056760706 -52.902077608452 DIIS + 7 -0.089063117494 -52.902083965240 DIIS + 8 -0.089063568293 -52.902084416039 DIIS + 9 -0.089063635896 -52.902084483643 DIIS + 10 -0.089063698576 -52.902084546322 DIIS + 11 -0.089063739107 -52.902084586853 DIIS + 12 -0.089063729642 -52.902084577389 DIIS + 13 -0.089063741437 -52.902084589183 DIIS + 14 -0.089063742955 -52.902084590701 DIIS + 15 -0.089063743939 -52.902084591685 DIIS + 16 -0.089063744296 -52.902084592042 DIIS + 17 -0.089063744517 -52.902084592264 DIIS + 18 -0.089063744576 -52.902084592322 DIIS + 19 -0.089063744681 -52.902084592427 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -52.81302084774624 a.u. + The correlation energy is -0.08906374468082 a.u. + The total energy is -52.90208459242707 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.16/ 2.52 seconds. +--executable xvcc finished with status 0 in 2.56 seconds (walltime). + The final electronic energy is -52.902084592427066 a.u. + This computation required 47.37 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt b/N2+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..020c8ed --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,988 @@ + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra99 + Sun 17 Mar 2024 04:19:09 PM EDT + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +Test +N + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=2 +ABCDTYPE=STANDARD +OCCUPATION=2-1-0-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +N:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 2 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 0, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : Test + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 19.54 seconds. +--executable xjoda finished with status 0 in 19.57 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +Test + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 7.00000000 1 4 1 1 1 1 +N #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11420.0000000000 5.230000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1712.00000000000 4.045000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 389.300000000000 2.077500000000000E-002 -4.624000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 110.000000000000 8.072699999999999E-002 -1.852800000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 35.5700000000000 0.233074000000000 -5.733900000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 12.5400000000000 0.433501000000000 -0.132076000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.64400000000000 0.347472000000000 -0.172510000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.29300000000000 4.126200000000000E-002 0.151814000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.511800000000000 -8.508000000000000E-003 0.599944000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.178700000000000 2.384000000000000E-003 0.387462000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.760000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 26.6300000000000 1.467000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.94800000000000 9.176400000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.74200000000000 0.298683000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.555000000000000 0.498487000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.172500000000000 0.337023000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.910000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 1.65400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.469000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.151000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.09300000000000 1.00000000000000 0.000000000000000E+000 + 0.364000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 2732 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17264 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11504 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61466. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.09/ 0.10 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 0.13 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.17 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 0 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -51.271298164984856 0.6521895061D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -52.782991271181110 0.5186873905D+01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -52.812407267915120 0.3518758517D+00 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -52.813003402453781 0.6877098392D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -52.813020277878977 0.1269967439D-01 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -52.813020844285560 0.1087978851D-02 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -52.813020847729270 0.1407995254D-03 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -52.813020847746223 0.7920048982D-05 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -52.813020847746529 0.5784429953D-06 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -52.813020847746387 0.2525013687D-07 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -52.813020847746195 0.9077412155D-09 + current occupation vector + 2 1 0 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 3.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -52.813020847746245 0.6192724111D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 2.0000000 + The expectation value of S**2 is 0.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.1395786715 -466.3916465445 Ag Ag (1) + 2 2 -2.1531495366 -58.5901775579 Ag Ag (1) + 3 12 -1.7541209385 -47.7320573874 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 31 -1.0380798138 -28.2475878127 u B1u (5) + 5 20 -1.0380798138 -28.2475878127 u B3u (3) + 6 3 -0.3970568704 -10.8044667333 Ag Ag (1) + 7 13 -0.3156642994 -8.5896622777 Au B2u (2) + 8 32 -0.3056608644 -8.3174549705 u B1u (5) + 9 21 -0.3056608644 -8.3174549705 u B3u (3) + 10 4 -0.1598359917 -4.3493584512 g Ag (1) + 11 42 -0.1598359917 -4.3493584512 g B2g (7) + 12 28 -0.1579168200 -4.2971351351 g B1g (4) + 13 39 -0.1579168200 -4.2971351351 g B3g (6) + 14 5 -0.1571617290 -4.2765880636 Ag Ag (1) + 15 14 0.0122801976 0.3341611652 Au B2u (2) + 16 33 0.0388837105 1.0580795551 u B1u (5) + 17 22 0.0388837105 1.0580795551 u B3u (3) + 18 6 0.1727002136 4.6994117259 Ag Ag (1) + 19 7 0.6236990030 16.9717126960 Ag Ag (1) + 20 40 0.6274679207 17.0742701622 g B3g (6) + 21 29 0.6274679207 17.0742701622 g B1g (4) + 22 8 0.6400926715 17.4178070952 g Ag (1) + 23 43 0.6400926715 17.4178070952 g B2g (7) + 24 34 0.6980611641 18.9952099721 u B1u (5) + 25 23 0.6980611641 18.9952099721 u B3u (3) + 26 45 0.7080685299 19.2675242407 u Au (8) + 27 15 0.7080685299 19.2675242407 u B2u (2) + 28 35 0.7141569786 19.4331993520 u B1u (5) + 29 24 0.7141569786 19.4331993520 u B3u (3) + 30 16 0.7161973979 19.4887219847 Au B2u (2) + 31 17 2.1125142178 57.4844343177 Au B2u (2) + 32 36 2.1726292791 59.1202483003 u B1u (5) + 33 25 2.1726292791 59.1202483003 u B3u (3) + 34 37 3.7287065650 101.4632639255 u B1u (5) + 35 26 3.7287065650 101.4632639255 u B3u (3) + 36 46 3.7448806203 101.9033823454 u Au (8) + 37 18 3.7448806203 101.9033823454 u B2u (2) + 38 27 3.7546458325 102.1691072804 u B3u (3) + 39 38 3.7546458325 102.1691072804 u B1u (5) + 40 19 3.7579085444 102.2578901843 Au B2u (2) + 41 9 3.8008065715 103.4252048468 Ag Ag (1) + 42 30 3.8051814389 103.5442510393 g B1g (4) + 43 41 3.8051814389 103.5442510393 g B3g (6) + 44 10 3.8187304287 103.9129377979 g Ag (1) + 45 44 3.8187304287 103.9129377979 g B2g (7) + 46 11 5.1276463607 139.5303510619 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -17.0948950490 -465.1757433598 Ag Ag (1) + 2 2 -1.9917081273 -54.1971334724 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 20 -0.9968498214 -27.1256626821 u B3u (3) + 4 31 -0.9968498214 -27.1256626821 u B1u (5) + 5 12 -0.9150190250 -24.8989335066 Au B2u (2) + 6 3 -0.3903881300 -10.6230010789 Ag Ag (1) + 7 32 -0.3029414872 -8.2434569569 u B1u (5) + 8 21 -0.3029414872 -8.2434569569 u B3u (3) + 9 13 -0.2915455933 -7.9333589169 Au B2u (2) + 10 4 -0.1581011590 -4.3021512531 g Ag (1) + 11 42 -0.1581011590 -4.3021512531 g B2g (7) + 12 28 -0.1453186435 -3.9543213232 g B1g (4) + 13 39 -0.1453186435 -3.9543213232 g B3g (6) + 14 5 -0.1411759099 -3.8415918101 Ag Ag (1) + 15 33 0.0461614174 1.2561160284 u B1u (5) + 16 22 0.0461614174 1.2561160284 u B3u (3) + 17 14 0.0744458315 2.0257740640 Au B2u (2) + 18 6 0.1954475187 5.3183973661 Ag Ag (1) + 19 7 0.6484027105 17.6439347536 g Ag (1) + 20 43 0.6484027105 17.6439347536 g B2g (7) + 21 40 0.6847776454 18.6337470519 g B3g (6) + 22 29 0.6847776454 18.6337470519 g B1g (4) + 23 8 0.6967749273 18.9602096904 Ag Ag (1) + 24 23 0.6995027625 19.0344378601 u B3u (3) + 25 34 0.6995027625 19.0344378601 u B1u (5) + 26 45 0.7154065091 19.4672008070 u Au (8) + 27 15 0.7154065091 19.4672008070 u B2u (2) + 28 35 0.7250844681 19.7305514587 u B1u (5) + 29 24 0.7250844681 19.7305514587 u B3u (3) + 30 16 0.7283390705 19.8191136938 Au B2u (2) + 31 36 2.1919723195 59.6465991874 u B1u (5) + 32 25 2.1919723195 59.6465991874 u B3u (3) + 33 17 2.2636477590 61.5969870516 Au B2u (2) + 34 37 3.7356210579 101.6514168431 u B1u (5) + 35 26 3.7356210579 101.6514168431 u B3u (3) + 36 46 3.7796765926 102.8502288888 u Au (8) + 37 18 3.7796765926 102.8502288888 u B2u (2) + 38 27 3.8065701459 103.5820396801 u B3u (3) + 39 38 3.8065701459 103.5820396801 u B1u (5) + 40 19 3.8156236723 103.8283986571 Au B2u (2) + 41 9 3.8341971095 104.3338075781 g Ag (1) + 42 44 3.8341971095 104.3338075781 g B2g (7) + 43 30 3.9020937045 106.1813678555 g B1g (4) + 44 41 3.9020937045 106.1813678555 g B3g (6) + 45 10 3.9248058283 106.7993961657 Ag Ag (1) + 46 11 5.1686991465 140.6474541533 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.36/ 14.97 seconds. +--executable xvscf finished with status 0 in 15.00 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2732 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11504 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17264 AO integrals were read. + 20870 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31961 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.1531495 1 24 2.1726293 3 + 2 -1.7541209 2 25 3.7287066 3 + 3 -0.3970569 1 26 3.7546458 3 + 4 -0.1598360 1 27 -0.1579168 4 + 5 -0.1571617 1 28 0.6274679 4 + 6 0.1727002 1 29 3.8051814 4 + 7 0.6236990 1 30 -1.0380798 5 + 8 0.6400927 1 31 -0.3056609 5 + 9 3.8008066 1 32 0.0388837 5 + 10 3.8187304 1 33 0.6980612 5 + 11 5.1276464 1 34 0.7141570 5 + 12 -0.3156643 2 35 2.1726293 5 + 13 0.0122802 2 36 3.7287066 5 + 14 0.7080685 2 37 3.7546458 5 + 15 0.7161974 2 38 -0.1579168 6 + 16 2.1125142 2 39 0.6274679 6 + 17 3.7448806 2 40 3.8051814 6 + 18 3.7579085 2 41 -0.1598360 7 + 19 -1.0380798 3 42 0.6400927 7 + 20 -0.3056609 3 43 3.8187304 7 + 21 0.0388837 3 44 0.7080685 8 + 22 0.6980612 3 45 3.7448806 8 + 23 0.7141570 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.9917081 1 24 2.1919723 3 + 2 -0.3903881 1 25 3.7356211 3 + 3 -0.1581012 1 26 3.8065701 3 + 4 -0.1411759 1 27 -0.1453186 4 + 5 0.1954475 1 28 0.6847776 4 + 6 0.6484027 1 29 3.9020937 4 + 7 0.6967749 1 30 -0.9968498 5 + 8 3.8341971 1 31 -0.3029415 5 + 9 3.9248058 1 32 0.0461614 5 + 10 5.1686991 1 33 0.6995028 5 + 11 -0.9150190 2 34 0.7250845 5 + 12 -0.2915456 2 35 2.1919723 5 + 13 0.0744458 2 36 3.7356211 5 + 14 0.7154065 2 37 3.8065701 5 + 15 0.7283391 2 38 -0.1453186 6 + 16 2.2636478 2 39 0.6847776 6 + 17 3.7796766 2 40 3.9020937 6 + 18 3.8156237 2 41 -0.1581012 7 + 19 -0.9968498 3 42 0.6484027 7 + 20 -0.3029415 3 43 3.8341971 7 + 21 0.0461614 3 44 0.7154065 8 + 22 0.6995028 3 45 3.7796766 8 + 23 0.7250845 3 +------------------------------------------------------------------------ + -2.15314953659740 -1.75412093849512 -0.397056870446686 + -0.159835991697558 -0.157161729000464 0.172700213613989 + 0.623699002967765 0.640092671479837 3.80080657151865 + 3.81873042874854 5.12764636074610 -0.315664299439799 + 1.228019760406331E-002 0.708068529905977 0.716197397914844 + 2.11251421777095 3.74488062026839 3.75790854441872 + -1.03807981378365 -0.305660864361924 3.888371052635091E-002 + 0.698061164068458 0.714156978584055 2.17262927912403 + 3.72870656497027 3.75464583253685 -0.157916820028317 + 0.627467920729142 3.80518143885694 -1.03807981378365 + -0.305660864361926 3.888371052632374E-002 0.698061164068456 + 0.714156978584054 2.17262927912396 3.72870656497027 + 3.75464583253685 -0.157916820028316 0.627467920729140 + 3.80518143885694 -0.159835991697557 0.640092671479843 + 3.81873042874856 0.708068529905976 3.74488062026838 + -1.99170812728314 -0.390388129952480 -0.158101158983519 + -0.141175909862952 0.195447518706455 0.648402710520606 + 0.696774927304242 3.83419710951070 3.92480582834708 + 5.16869914645160 -0.915019024963429 -0.291545593263810 + 7.444583151876624E-002 0.715406509135841 0.728339070543394 + 2.26364775895894 3.77967659258447 3.81562367230152 + -0.996849821389894 -0.302941487234534 4.616141744658267E-002 + 0.699502762511541 0.725084468095907 2.19197231947309 + 3.73562105788137 3.80657014593656 -0.145318643492037 + 0.684777645370594 3.90209370448453 -0.996849821389890 + -0.302941487234535 4.616141744656219E-002 0.699502762511541 + 0.725084468095906 2.19197231947305 3.73562105788136 + 3.80657014593657 -0.145318643492036 0.684777645370589 + 3.90209370448453 -0.158101158983517 0.648402710520610 + 3.83419710951072 0.715406509135838 3.77967659258445 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.52 seconds. +--executable xvtran finished with status 0 in 0.56 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 58170 + PPPH 10614 + PPHH 566 + PHPH 449 + PHHH 48 + HHHH 4 + + TOTAL 69851 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 63681 + PPPH 5814 + PPHH 174 + PHPH 174 + PHHH 9 + HHHH 1 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 120732 + PPPH1H 11154 + PPPH2H 5562 + PPHH 539 + PHPH1P 166 + PHPH2P 474 + PHHH1P 16 + PHHH2P 26 + HHHH 2 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -52.813020847746 a.u. + E2(AA) = -0.003811814897 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.054060569235 a.u. + E2(SINGLE) = -0.003372346146 a.u. + E2(TOT) = -0.057872384132 a.u. + Total MP2 energy = -52.874265578024 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 39 30]-0.01222 [ 2 1 28 19]-0.01222 [ 2 1 38 30]-0.00742 +[ 2 1 27 19]-0.00742 [ 2 1 16 6]-0.00741 [ 2 1 40 30]-0.00739 +[ 2 1 29 19]-0.00739 [ 2 1 13 6]-0.00639 [ 2 1 16 11] 0.00554 +[ 2 1 16 3]-0.00455 [ 2 1 12 6]-0.00446 [ 2 1 13 3]-0.00433 +[ 2 1 13 11] 0.00311 [ 2 1 12 3]-0.00310 [ 2 1 12 11] 0.00199 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 117 symmetry allowed elements): 0.0281888054. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.07161 [ 1 1 19 19]-0.07161 [ 2 1 7 11] 0.02583 +[ 2 1 28 19]-0.02326 [ 2 1 39 30]-0.02326 [ 2 1 9 11]-0.01563 +[ 2 1 5 11]-0.01509 [ 2 1 40 30]-0.01393 [ 2 1 29 19]-0.01393 +[ 2 1 38 30]-0.01349 [ 2 1 27 19]-0.01349 [ 1 1 19 21]-0.01187 +[ 1 1 30 32]-0.01187 [ 1 1 6 5]-0.01107 [ 1 1 21 19]-0.01096 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 539 symmetry allowed elements): 0.1307537417. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.41/ 14.59 seconds. +--executable xintprc finished with status 0 in 14.62 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.061285301922 a.u. + The total correlation energy is -0.076529067656 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.31538998E-01. + Largest element of DIIS residual : -0.31538998E-01. + The total correlation energy is -0.082361475581 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15961754E-01. + Largest element of DIIS residual : -0.26762773E-02. + The total correlation energy is -0.087290603652 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.16238641E-02. + Largest element of DIIS residual : 0.26098443E-03. + The total correlation energy is -0.087681991398 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.14553565E-03. + Largest element of DIIS residual : 0.58271424E-04. + The total correlation energy is -0.087712062083 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.27073731E-04. + Largest element of DIIS residual : 0.11978733E-04. + The total correlation energy is -0.087701903524 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.82587107E-05. + Largest element of DIIS residual : 0.28243900E-05. + The total correlation energy is -0.087704664306 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13753898E-05. + Largest element of DIIS residual : 0.77641341E-06. + The total correlation energy is -0.087704583429 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.37257148E-06. + Largest element of DIIS residual : 0.78000219E-07. + The total correlation energy is -0.087704532444 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.34037717E-07. + Largest element of DIIS residual : -0.22288077E-07. + The total correlation energy is -0.087704533458 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.89205805E-08. + Largest element of DIIS residual : -0.46583721E-08. + The total correlation energy is -0.087704533688 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19707238E-08. + Largest element of DIIS residual : -0.80935116E-09. + The total correlation energy is -0.087704533651 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.35522124E-09. + Largest element of DIIS residual : -0.15843221E-09. + The total correlation energy is -0.087704533649 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.58293027E-10. + Largest element of DIIS residual : -0.40700535E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.087704533648 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 0.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 0.7500000000. + Approximate spin mult. = 2.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01243 [ 1 6 ] 0.01239 [ 1 3 ] 0.01093 +[ 1 9 ] 0.00748 [ 1 5 ] 0.00729 [ 1 11 ]-0.00220 +[ 2 13 ] 0.00053 [ 2 12 ] 0.00043 [ 2 16 ]-0.00036 +[ 2 15 ]-0.00015 [ 2 18 ] 0.00005 [ 1 8 ] 0.00000 +[ 1 10 ] 0.00000 [ 1 4 ] 0.00000 [ 2 14 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 16 symmetry allowed elements): 0.0232821500. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 39 30]-0.01186 [ 2 1 28 19]-0.01186 [ 2 1 16 6]-0.00877 +[ 2 1 13 6]-0.00785 [ 2 1 38 30]-0.00762 [ 2 1 27 19]-0.00762 +[ 2 1 40 30]-0.00656 [ 2 1 29 19]-0.00656 [ 2 1 16 11] 0.00623 +[ 2 1 12 6]-0.00548 [ 2 1 16 3]-0.00534 [ 2 1 13 3]-0.00529 +[ 2 1 12 3]-0.00378 [ 2 1 13 11] 0.00367 [ 2 1 12 11] 0.00237 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 117 symmetry allowed elements): 0.0291926250. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.02487 [ 1 4 ]-0.01490 [ 1 9 ]-0.01312 +[ 1 2 ]-0.00210 [ 1 5 ]-0.00209 [ 1 10 ] 0.00016 +[ 1 6 ] 0.00000 [ 1 8 ] 0.00000 [ 1 3 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 9 symmetry allowed elements): 0.0319611090. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.13635 [ 1 1 19 19]-0.13635 [ 2 1 7 11] 0.03561 +[ 2 1 28 19]-0.03142 [ 2 1 39 30]-0.03142 [ 2 1 5 11]-0.02245 +[ 1 1 19 21]-0.02103 [ 1 1 30 32]-0.02103 [ 1 1 21 19]-0.02000 +[ 1 1 32 30]-0.02000 [ 2 1 30 39]-0.01979 [ 2 1 19 28]-0.01979 +[ 2 1 27 19]-0.01952 [ 2 1 38 30]-0.01952 [ 2 1 9 11]-0.01879 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 539 symmetry allowed elements): 0.2231408123. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.061285301922 -52.874306149668 DIIS + 1 -0.076529067656 -52.889549915403 DIIS + 2 -0.082361475581 -52.895382323328 DIIS + 3 -0.087290603652 -52.900311451398 DIIS + 4 -0.087681991398 -52.900702839145 DIIS + 5 -0.087712062083 -52.900732909829 DIIS + 6 -0.087701903524 -52.900722751271 DIIS + 7 -0.087704664306 -52.900725512052 DIIS + 8 -0.087704583429 -52.900725431175 DIIS + 9 -0.087704532444 -52.900725380190 DIIS + 10 -0.087704533458 -52.900725381204 DIIS + 11 -0.087704533688 -52.900725381434 DIIS + 12 -0.087704533651 -52.900725381397 DIIS + 13 -0.087704533648 -52.900725381395 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000027260068547 + @TRPS2-I, E4ST B 0.000003319948088 + E(CCSD) = -52.900725381395 + E(CCSD(T)) = -52.901844310387 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 0.10 seconds. +--executable xvcc finished with status 0 in 0.14 seconds (walltime). + The final electronic energy is -52.901844310386906 a.u. + This computation required 50.16 seconds (walltime). diff --git a/N2+/NR/FC/CFOUR-CFOUR/analysis.sh b/N2+/NR/FC/CFOUR-CFOUR/analysis.sh new file mode 100755 index 0000000..1ec7be1 --- /dev/null +++ b/N2+/NR/FC/CFOUR-CFOUR/analysis.sh @@ -0,0 +1,16 @@ +#!/bin/bash + +for ccsd_t_file in *_CCSDpT.txt +do + rohf_energy=$(grep "E(ROHF)=" $ccsd_t_file | awk '{print $2}') + ccsd_energy=$(grep "E(CCSD)" $ccsd_t_file | awk '{print $3}') + ccsd_t_energy=$(grep "E(CCSD(T))" $ccsd_t_file | awk '{print $3}') + echo "$ccsd_t_file $rohf_energy $ccsd_energy $ccsd_t_energy" +done + +for ccsdt_file in *_CCSDT.txt +do + rohf_energy=$(grep "E(ROHF)=" $ccsdt_file | awk '{print $2}') + ccsdt_energy=$(grep "total energy" $ccsdt_file | awk '{print $5}') + echo "$ccsdt_file $rohf_energy $ccsdt_energy" +done diff --git a/N2+/summary.txt b/N2+/summary.txt new file mode 100644 index 0000000..6dc1a01 --- /dev/null +++ b/N2+/summary.txt @@ -0,0 +1,54 @@ +aVDZ-EMSL +CCSD -52.881847611733 +CCSD(T) -52.882464655818 +CCSDT -52.882643890240 + +aVTZ-EMSL +CCSD -52.900725381395 +CCSD(T) -52.901844310387 +CCSDT -52.902084592427 + +aVQZ-EMSL +CCSD -52.906410350768 +CCSD(T) -52.907654885131 +CCSDT -52.907879652031 + +aV5Z-EMSL +CCSD -52.908007213214 +CCSD(T) -52.909297853956 +CCSDT -52.909511087341 + +aV6Z-EMSL +CCSD -52.908484147944 +CCSD(T) -52.909790300699 +CCSDT -52.909997621225 + +aV6Z-FELLER +CCSD -52.908484175882 +CCSD(T) -52.909790328613 +CCSDT -52.909997649131 + +aCVDZ-EMSL +CCSD -52.921941090521 +CCSD(T) -52.922772095133 +CCSDT -52.922953150765 + +aCVTZ-EMSL +CCSD -52.950555530173 +CCSD(T) -52.952144181501 +CCSDT -52.952395591251 + +aCVQZ-EMSL +CCSD -52.959637148439 +CCSD(T) -52.961402043243 +CCSDT -52.961638932365 + +aCV5Z-EMSL +CCSD -52.962131986421 +CCSD(T) -52.963955814775 +CCSDT -52.964181546684 + +aCV6Z-EMOLP +CCSD -52.963002078381 +CCSD(T) -52.964845665528 +CCSDT -52.965065570358